Gaussian 16 GINC-CIBELES2-162 LAMSABHI Optimization acidity/ CONF4 water EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 61 61 388 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(BF3H17O9)] C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 211.8008096 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.734,-1.5553,.2293;-1.9442,-1.707,.9246;-.8004,-2.3338,-.9482;-.5868,-.2079,-.1312;.4089,-1.9192,1.0476;.3697,-2.8285,1.3621;2.633,-.1409,-.2169;-.6633,.9098,2.7163;1.9788,-1.2041,-1.9468;.9985,1.5847,-2.5785;.0531,1.7478,-2.3874;2.0726,1.6296,-.0815;1.6858,1.6696,-.9883;1.077,.619,-2.7066;1.3194,1.4213,.4812;-1.5044,1.3821,2.5321;-2.0609,.7137,2.1203;2.7639,-1.1016,-.3364;2.0394,-1.4931,.1816;1.4479,-1.1857,-2.772;.6125,-1.5863,-2.5093;-1.6606,2.1029,-1.8834;-1.9245,1.2043,-1.6635;-1.4775,2.5134,-1.0093;.8067,-.0375,3.0175;.6872,-.7603,2.3676;1.526,.4874,2.6526;-1.0558,3.213,.5512;-1.208,2.5408,1.2528;-.0982,3.2723,.4788; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229274/Gau-30456.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229274/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/wat #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization acidity/ CONF4 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 5 5 5 7 7 8 8 9 9 10 10 10 11 12 12 14 16 16 18 20 22 22 24 25 25 28 28 2 3 4 5 6 19 26 12 18 16 25 18 20 11 13 14 22 13 15 20 17 29 19 21 23 24 28 26 27 29 30 1.4039 1.4132 1.4025 1.452 0.9629 1.8947 1.7784 1.862 0.9769 0.982 1.7746 1.7945 0.9815 0.9782 1.7344 0.9774 1.8213 0.9866 0.9629 1.8435 0.9624 1.7513 0.9729 0.963 0.962 0.9829 1.7613 0.9793 0.9623 0.9835 0.9622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 1 6 6 19 11 11 13 7 7 13 8 8 17 7 7 9 9 9 14 11 11 23 8 8 26 24 24 29 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 6 19 26 19 26 26 13 14 14 13 15 15 17 29 29 9 19 19 14 21 21 23 24 24 26 27 27 29 30 30 108.2185 108.7595 111.8563 108.6596 111.6224 107.6444 112.876 111.3082 112.2179 113.3668 112.2926 93.3249 101.2844 105.5433 97.8563 95.1536 94.144 103.8391 103.9728 108.0778 104.1736 96.1592 103.3462 97.4161 95.5861 103.4201 102.8912 98.0036 98.7549 103.7633 100.3901 105.2843 104.0166 108.8764 101.3114 104.4606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 12 16 18 10 10 10 5 22 5 16 12 16 18 10 10 10 5 22 5 16 7 8 9 11 13 14 19 24 26 29 7 8 9 11 13 14 19 24 26 29 18 25 20 22 12 20 18 28 25 28 18 25 20 22 12 20 18 28 25 28 1 1 1 1 1 2 11 1 7 3 1 1 1 1 1 2 11 1 7 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.7422 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.0382 173.7273 178.646 175.8922 180.4518 167.35 178.4271 176.4953 181.6813 175.7398 182.0597 174.8919 174.9483 176.9052 189.2555 177.3442 177.1307 173.5772 179.3417 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2 2 2 3 3 3 4 4 4 1 1 6 6 26 26 1 1 6 6 19 19 11 11 14 14 11 11 13 13 13 13 14 14 13 13 15 15 17 17 29 29 8 8 17 17 7 7 19 19 11 11 23 23 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 18 18 18 18 22 22 22 22 5 5 5 5 5 5 5 5 5 18 18 18 18 18 18 25 25 25 25 25 25 12 12 12 12 20 20 20 20 22 22 22 22 18 18 18 18 25 25 25 25 28 28 28 28 20 20 20 20 28 28 28 28 6 19 26 6 19 26 6 19 26 7 9 7 9 7 9 8 27 8 27 8 27 7 15 7 15 9 21 9 21 23 24 23 24 9 19 9 19 26 27 26 27 24 30 24 30 14 21 14 21 29 30 29 30 58.7534 -172.4446 -69.3496 -62.6691 66.1329 169.2278 178.1722 -53.0258 50.0692 70.421 -26.1646 -160.7148 102.6996 -43.8794 -140.4651 6.9732 -100.3892 -121.7276 130.91 120.9131 13.5506 117.7762 23.0385 10.5295 -84.2082 -111.5535 -6.9335 -8.5743 96.0457 -85.5913 19.4825 15.2116 120.2854 -4.2413 -102.0261 99.7339 1.9491 21.4097 129.0467 -88.2457 19.3913 94.7096 -13.4395 -15.7408 -123.8899 -1.0176 -104.5307 102.8851 -0.628 -100.5405 8.7022 -0.5873 108.6554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 401 A 388 A 604 401 1075.1114086765 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 1.69D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 39 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00234 0.00285 0.00360 0.00448 0.00481 0.00524 0.00548 0.00642 0.00906 0.00928 0.01154 0.01190 0.01339 0.01549 0.01833 0.02021 0.02398 0.02820 0.03096 0.03315 0.03679 0.03932 0.04230 0.04495 0.04568 0.04805 0.04987 0.05363 0.05458 0.05637 0.05918 0.05941 0.06066 0.06219 0.06382 0.06473 0.06545 0.06733 0.06842 0.06953 0.07158 0.07441 0.07651 0.07898 0.08136 0.08210 0.08648 0.09041 0.09757 0.09966 0.10076 0.10322 0.10717 0.11441 0.12466 0.14286 0.17607 0.24313 0.25443 0.25770 0.26574 0.36526 0.40823 0.43240 0.45047 0.48263 0.49035 0.49579 0.49800 0.50503 0.50620 0.50969 0.52143 0.52534 0.52880 0.54519 0.54836 0.54979 0.55236 0.55324 0.55531 0.56647 0.85410 -1.76932083e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.66938 2.70418 2.70883 2.72620 1.82295 3.52200 3.44213 3.47219 1.85350 1.85450 3.45224 3.45904 1.85643 1.85154 3.38786 1.85411 3.48381 1.86288 1.82632 3.46549 1.83314 3.37437 1.84767 1.83407 1.83135 1.85522 3.46181 1.85327 1.82473 1.85991 1.82524 1.88263 1.89917 1.96708 1.87080 1.95986 1.88124 1.95264 2.02219 2.16483 1.92707 1.96293 1.35157 1.74333 1.83256 1.72179 1.66622 1.78987 1.83037 1.78678 2.05333 1.70973 1.70523 1.80809 1.61344 1.64822 1.79579 1.84065 1.62309 1.64886 1.81815 1.64934 1.88381 1.81961 1.63971 1.77785 1.82384 3.02494 2.86789 2.94279 3.04665 3.09562 3.12607 2.99632 3.04335 3.07594 2.99808 3.04437 3.15693 3.05229 2.98876 3.03878 3.29401 3.10395 3.03315 3.09306 2.97985 0.88799 3.11783 -1.55878 -1.24256 0.98728 2.59386 2.98399 -1.06936 0.53722 1.28758 -0.41935 -2.74128 1.83497 -0.83693 -2.54386 0.00826 -1.89543 -2.45510 1.92440 1.96763 0.06394 1.99134 0.18388 0.12809 -1.67937 -1.99306 -0.17900 -0.22079 1.59328 -1.18768 0.63145 0.55626 2.37539 0.00837 -1.61581 1.85581 0.23163 -0.13376 1.69509 -1.89207 -0.06322 2.01075 0.23963 0.14126 -1.62986 0.02258 -1.82255 1.83020 -0.01493 -1.73455 0.10182 -0.10956 1.72681 0.00005 0.00005 -0.00003 0.00003 -0.00000 0.00002 -0.00000 0.00000 0.00002 -0.00000 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00003 -0.00001 -0.00000 0.00003 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00002 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00003 -0.00000 0.00000 0.00002 -0.00001 -0.00003 0.00000 -0.00002 -0.00002 0.00001 -0.00005 0.00000 -0.00001 0.00002 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00000 0.00002 -0.00002 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00004 0.00000 0.00003 0.00008 0.00001 -0.00057 -0.00022 0.00013 -0.00001 0.00001 0.00010 -0.00004 0.00001 0.00000 -0.00031 0.00003 0.00006 0.00005 0.00002 -0.00025 0.00001 0.00060 0.00004 0.00001 -0.00001 -0.00005 0.00053 0.00002 -0.00001 -0.00005 0.00000 0.00005 0.00003 -0.00004 -0.00001 0.00001 -0.00004 -0.00006 0.00016 -0.00034 0.00003 0.00000 0.00040 0.00018 -0.00001 0.00007 0.00024 -0.00034 0.00003 -0.00007 0.00030 0.00034 -0.00012 -0.00004 -0.00026 -0.00000 -0.00000 0.00026 -0.00020 0.00017 -0.00001 0.00019 0.00005 0.00004 -0.00006 0.00011 0.00003 -0.00022 0.00017 -0.00004 -0.00023 0.00023 0.00020 0.00003 -0.00030 -0.00041 0.00006 -0.00001 -0.00046 0.00020 -0.00053 -0.00046 0.00015 -0.00027 -0.00041 0.00004 0.00029 -0.00020 -0.00007 0.00038 -0.00024 -0.00011 0.00034 -0.00021 -0.00008 0.00038 -0.00024 -0.00010 -0.00009 0.00005 0.00002 0.00016 -0.00014 -0.00022 0.00032 0.00024 0.00020 0.00012 0.00049 0.00079 0.00044 0.00073 -0.00061 -0.00059 -0.00038 -0.00036 0.00019 0.00017 0.00022 0.00019 0.00010 0.00042 0.00015 0.00046 0.00059 0.00072 0.00021 0.00034 0.00014 0.00002 -0.00006 -0.00018 -0.00001 -0.00029 -0.00008 -0.00036 -0.00034 -0.00032 -0.00057 -0.00055 0.00006 0.00008 -0.00009 0.00003 -0.00001 0.00032 0.00004 -0.00001 0.00002 -0.00003 0.00009 0.00022 -0.00001 0.00001 -0.00011 0.00002 -0.00004 -0.00000 -0.00001 -0.00003 0.00001 -0.00014 -0.00002 0.00001 -0.00002 0.00002 -0.00011 -0.00001 -0.00001 0.00001 -0.00001 -0.00004 0.00000 0.00002 -0.00005 -0.00001 0.00007 -0.00005 0.00011 -0.00002 0.00000 -0.00006 0.00007 -0.00009 0.00001 0.00026 0.00003 0.00012 -0.00000 -0.00011 -0.00002 0.00025 0.00003 0.00000 0.00013 -0.00004 -0.00003 0.00010 -0.00008 0.00003 -0.00001 0.00012 0.00007 0.00008 0.00008 0.00005 0.00002 0.00034 -0.00058 -0.00033 -0.00025 -0.00012 0.00026 -0.00022 0.00011 0.00031 -0.00015 -0.00002 -0.00010 -0.00007 -0.00004 -0.00022 0.00018 -0.00007 0.00052 0.00009 -0.00009 -0.00002 0.00004 0.00020 0.00002 0.00008 0.00024 0.00004 0.00010 0.00026 -0.00010 -0.00014 -0.00005 -0.00008 -0.00010 -0.00014 -0.00027 -0.00042 0.00005 -0.00010 -0.00004 -0.00019 0.00013 0.00004 0.00008 -0.00001 -0.00025 -0.00029 -0.00024 -0.00028 -0.00028 -0.00030 -0.00007 -0.00009 0.00015 -0.00002 0.00018 0.00002 0.00007 0.00013 0.00006 0.00012 0.00031 0.00026 0.00028 0.00023 0.00010 0.00002 0.00010 0.00002 0.00002 0.00008 0.00001 0.00006 0.00010 0.00008 -0.00005 0.00011 -0.00000 -0.00025 -0.00018 0.00012 0.00001 -0.00001 0.00019 0.00018 0.00001 0.00001 -0.00042 0.00005 0.00001 0.00005 0.00001 -0.00027 0.00002 0.00045 0.00003 0.00001 -0.00003 -0.00003 0.00042 0.00001 -0.00002 -0.00005 -0.00001 0.00001 0.00004 -0.00002 -0.00006 0.00000 0.00003 -0.00010 0.00027 -0.00037 0.00003 -0.00006 0.00047 0.00009 -0.00000 0.00033 0.00027 -0.00022 0.00003 -0.00018 0.00028 0.00059 -0.00009 -0.00004 -0.00013 -0.00005 -0.00003 0.00036 -0.00028 0.00020 -0.00003 0.00031 0.00012 0.00012 0.00003 0.00016 0.00005 0.00012 -0.00041 -0.00037 -0.00048 0.00011 0.00046 -0.00020 -0.00019 -0.00010 -0.00009 -0.00003 -0.00055 0.00013 -0.00057 -0.00068 0.00033 -0.00034 0.00011 0.00013 0.00020 -0.00022 -0.00003 0.00058 -0.00022 -0.00003 0.00058 -0.00016 0.00003 0.00063 -0.00035 -0.00025 -0.00013 -0.00003 -0.00008 0.00002 -0.00041 -0.00064 0.00037 0.00014 0.00016 -0.00007 0.00062 0.00083 0.00052 0.00073 -0.00086 -0.00088 -0.00063 -0.00065 -0.00009 -0.00013 0.00014 0.00010 0.00025 0.00040 0.00033 0.00048 0.00065 0.00085 0.00027 0.00046 0.00044 0.00028 0.00022 0.00005 0.00008 -0.00027 0.00002 -0.00033 -0.00031 -0.00025 -0.00056 -0.00049 2.66948 2.70426 2.70878 2.72631 1.82295 3.52175 3.44195 3.47232 1.85352 1.85449 3.45244 3.45922 1.85643 1.85156 3.38744 1.85416 3.48383 1.86293 1.82633 3.46522 1.83316 3.37483 1.84770 1.83408 1.83132 1.85519 3.46223 1.85327 1.82471 1.85986 1.82523 1.88264 1.89921 1.96706 1.87074 1.95986 1.88127 1.95254 2.02246 2.16446 1.92711 1.96287 1.35203 1.74342 1.83256 1.72212 1.66649 1.78965 1.83040 1.78660 2.05361 1.71032 1.70515 1.80805 1.61331 1.64817 1.79575 1.84101 1.62281 1.64905 1.81813 1.64964 1.88392 1.81973 1.63974 1.77800 1.82389 3.02506 2.86748 2.94242 3.04616 3.09572 3.12652 2.99613 3.04316 3.07584 2.99799 3.04434 3.15638 3.05242 2.98818 3.03810 3.29433 3.10361 3.03326 3.09320 2.98005 0.88778 3.11780 -1.55820 -1.24277 0.98725 2.59444 2.98383 -1.06933 0.53786 1.28724 -0.41959 -2.74142 1.83494 -0.83700 -2.54383 0.00785 -1.89607 -2.45473 1.92454 1.96779 0.06387 1.99197 0.18471 0.12861 -1.67864 -1.99392 -0.17988 -0.22142 1.59263 -1.18777 0.63132 0.55640 2.37549 0.00862 -1.61541 1.85614 0.23211 -0.13311 1.69594 -1.89181 -0.06276 2.01120 0.23991 0.14148 -1.62981 0.02266 -1.82282 1.83022 -0.01527 -1.73487 0.10157 -0.11011 1.72632 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000014 0.001456 0.000424 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.971771e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 5 5 5 7 7 8 8 9 9 10 10 10 11 12 12 14 16 16 18 20 22 22 24 25 25 28 28 2 3 4 5 6 19 26 12 18 16 25 18 20 11 13 14 22 13 15 20 17 29 19 21 23 24 28 26 27 29 30 1.4126 1.431 1.4335 1.4426 0.9647 1.8638 1.8215 1.8374 0.9808 0.9814 1.8268 1.8304 0.9824 0.9798 1.7928 0.9812 1.8436 0.9858 0.9664 1.8339 0.9701 1.7856 0.9777 0.9705 0.9691 0.9817 1.8319 0.9807 0.9656 0.9842 0.9659 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 1 6 6 19 11 11 13 7 7 13 8 8 17 7 7 9 9 9 14 11 11 23 8 8 26 24 24 29 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 6 19 26 19 26 26 13 14 14 13 15 15 17 29 29 9 19 19 14 21 21 23 24 24 26 27 27 29 30 30 107.8669 108.8146 112.7053 107.189 112.2916 107.7873 111.8781 115.8628 124.0358 110.4132 112.4674 77.4391 99.8855 104.998 98.6512 95.4675 102.5521 104.8725 102.3751 117.647 97.9601 97.7027 103.5961 92.4432 94.4358 102.891 105.4617 92.9965 94.4726 104.1725 94.5002 107.9341 104.2558 93.9487 101.863 104.4981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 12 16 18 10 10 10 5 22 5 16 12 16 18 10 10 10 5 22 5 7 8 9 11 13 14 19 24 26 29 7 8 9 11 13 14 19 24 26 18 25 20 22 12 20 18 28 25 28 18 25 20 22 12 20 18 28 25 1 1 1 1 1 2 11 1 7 3 1 1 1 1 1 2 11 1 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.3162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 164.318 168.6093 174.56 177.3657 179.1105 171.6766 174.3709 176.2385 171.7771 174.4297 180.879 174.8834 171.2432 174.1092 188.7326 177.8432 173.7868 177.2196 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2 2 2 3 3 3 4 4 4 1 1 6 6 26 26 1 1 6 6 19 19 11 11 14 14 11 11 13 13 13 13 14 14 13 13 15 15 17 17 29 29 8 8 17 17 7 7 19 19 11 11 23 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 18 18 18 18 22 22 22 5 5 5 5 5 5 5 5 5 18 18 18 18 18 18 25 25 25 25 25 25 12 12 12 12 20 20 20 20 22 22 22 22 18 18 18 18 25 25 25 25 28 28 28 28 20 20 20 20 28 28 28 6 19 26 6 19 26 6 19 26 7 9 7 9 7 9 8 27 8 27 8 27 7 15 7 15 9 21 9 21 23 24 23 24 9 19 9 19 26 27 26 27 24 30 24 30 14 21 14 21 29 30 29 50.8784 178.6385 -89.3113 -71.1932 56.5669 148.6172 170.9702 -61.2697 30.7806 73.7731 -24.0269 -157.0639 105.136 -47.9523 -145.7523 0.4735 -108.5999 -140.6666 110.26 112.7368 3.6634 114.0956 10.5355 7.3393 -96.2209 -114.1942 -10.2558 -12.6504 91.2879 -68.0491 36.1795 31.8711 136.0997 0.4797 -92.579 106.3302 13.2715 -7.6639 97.1214 -108.4077 -3.6225 115.2077 13.7301 8.0936 -93.384 1.2937 -104.4247 104.8627 -0.8557 -99.3825 5.8337 -6.2772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0333473360 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.734,-1.5553,.2293;-1.9442,-1.707,.9246;-.8004,-2.3338,-.9482;-.5869,-.2079,-.1312;.4089,-1.9193,1.0476;.3697,-2.8285,1.3621;2.633,-.1409,-.2169;-.6633,.9098,2.7163;1.9788,-1.2041,-1.9468;.9985,1.5847,-2.5785;.0531,1.7478,-2.3874;2.0726,1.6296,-.0816;1.6858,1.6696,-.9883;1.077,.6189,-2.7066;1.3194,1.4213,.4812;-1.5044,1.3821,2.5321;-2.0609,.7137,2.1203;2.7639,-1.1016,-.3364;2.0394,-1.4931,.1816;1.4478,-1.1857,-2.772;.6125,-1.5863,-2.5093;-1.6606,2.103,-1.8834;-1.9245,1.2043,-1.6635;-1.4775,2.5134,-1.0093;.8067,-.0375,3.0175;.6872,-.7603,2.3676;1.526,.4874,2.6526;-1.0558,3.213,.5512;-1.208,2.5408,1.2528;-.0982,3.2723,.4788; 0.000000 1.403927 0.000000 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3.080779 3.152588 0.962947 1.534681 3.296093 0.000000 3.811113 3.510015 5.139676 3.234722 4.094299 4.755044 5.195583 0.982023 6.235560 5.694196 5.173119 4.436986 4.759509 5.889803 3.490205 0.000000 3.237983 2.702402 4.504632 2.844558 3.765988 4.362297 5.312717 1.531952 6.044741 5.674296 5.085085 4.772048 4.961327 5.757973 3.822810 0.962352 0.000000 3.572249 4.911456 3.820553 3.473924 2.851296 3.405668 0.976909 5.011038 1.794548 3.919208 4.435600 2.828815 3.044227 3.379904 3.019964 5.710953 5.710411 0.000000 2.774475 4.057883 3.169783 2.940524 1.894713 2.442165 1.529597 4.416262 2.148869 4.263227 4.587950 3.133950 3.390734 3.705244 3.016994 5.133212 5.043854 0.972899 0.000000 3.728975 5.044111 3.114327 3.474177 4.025846 4.577327 3.004135 6.242622 0.981454 2.813281 3.270902 3.943929 3.375074 1.843493 4.170889 6.591139 6.312986 2.769748 3.027978 0.000000 3.051890 4.282877 2.234253 2.998939 3.578259 4.072983 3.380312 5.930053 1.526208 3.195229 3.382977 4.285746 3.750542 2.262287 4.299823 6.221616 5.819809 3.095945 3.047238 0.962990 0.000000 4.324903 4.741446 4.615098 3.092446 5.389976 6.242941 5.123181 4.855470 4.917946 2.796915 1.821253 4.172209 3.490995 3.220950 3.864725 4.476673 4.256756 5.677909 5.557523 4.611648 4.378317 0.000000 3.551833 3.895488 3.780665 2.476230 4.748874 5.539062 4.967194 4.567326 4.595311 3.086432 2.174953 4.319737 3.702223 3.231068 3.894828 4.220362 3.817953 5.390703 5.137435 4.279449 3.865167 0.962049 0.000000 4.317494 4.665785 4.894596 2.994939 5.238068 6.129503 4.956692 4.136954 5.161845 3.074959 2.197259 3.774193 3.273877 3.604867 3.352068 3.717773 3.657001 5.613374 5.462467 5.034656 4.840001 0.982882 1.530204 0.000000 3.528612 3.838557 4.856163 3.447509 2.753066 3.274248 3.715768 1.774578 5.232507 5.829536 5.741800 3.739720 4.442243 5.767906 2.970524 2.755366 3.097134 4.026289 3.417628 5.936979 5.742951 5.889629 5.559986 5.285758 0.000000 2.687762 3.146855 3.960236 2.858771 1.778439 2.321442 3.293789 2.176014 4.525430 5.482721 5.413249 3.691757 4.261930 5.272723 2.952623 3.069257 3.128258 3.426412 2.672761 5.212993 4.946898 5.637528 5.189514 5.177491 0.979318 0.000000 3.892620 4.454610 5.131986 3.563328 3.100955 3.741344 3.139129 2.230596 4.921498 5.370917 5.399979 3.013098 3.831376 5.379557 2.372764 3.161968 3.633201 3.604351 3.208093 5.677331 5.637371 5.774037 5.572145 5.151166 0.962334 1.530251 0.000000 4.789960 5.013512 5.751553 3.519723 5.360226 6.260148 5.044412 3.185395 5.912713 4.082470 3.465797 3.562950 3.502623 4.678801 2.976032 2.734490 3.117538 5.830441 5.644888 6.054803 5.931565 2.743177 3.113566 1.761317 4.485284 4.703752 4.302404 0.000000 4.248540 4.323625 5.363988 3.139575 4.748525 5.597355 4.909637 2.258026 5.866678 4.523468 3.933244 3.656895 3.762354 4.958988 2.869894 1.751278 2.195096 5.618578 5.288235 6.094225 5.873744 3.198807 3.287047 2.278253 3.717633 3.966380 3.694636 0.983520 0.000000 4.875689 5.329198 5.827366 3.566963 5.247211 6.182152 4.426471 3.302613 5.498769 3.660351 3.249983 2.779386 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1.541942 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8296,-.4794,-.8563;2.3311,-1.4382,-1.7644;2.4003,.788,-1.1964;.4121,-.3681,-1.0377;2.0711,-.8367,.5204;2.9956,-1.0637,.676;.0947,.8363,2.2953;-.9302,-2.469,.6824;1.1277,2.3512,1.0987;-1.6363,2.4999,-.063;-1.7595,1.9722,-.8793;-1.6649,.5148,1.8752;-1.717,1.1941,1.1627;-.6732,2.6821,-.0213;-1.6184,-.3306,1.4091;-1.3763,-2.4209,-.1904;-.7867,-1.8373,-.6933;1.0496,1.0445,2.3781;1.4793,.3886,1.794;1.1238,2.8922,.2787;1.5629,2.3133,-.3647;-1.9621,.7226,-2.2195;-1.0919,.3294,-2.0541;-2.5816,.1598,-1.7064;.2599,-2.3164,2.06;.9298,-1.8347,1.5299;-.0795,-1.6529,2.6739;-3.5975,-.8266,-.5441;-2.8603,-1.4348,-.3092;-3.6693,-.2302,.2122; 0.4979062 0.4036539 0.3693805 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 400 399 400 400 400 MxSgAt= 30 MxSgA2= 30. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 1.93D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 396 396 396 396 396 MxSgAt= 30 MxSgA2= 30. 1 -9.90263986e-01 -1.81223043e+00 5.13261728e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.006791326 -0.000121779 0.003272001 -0.010188953 -0.002032103 0.005947237 0.000131860 -0.005499904 -0.008880529 0.000935594 0.008789359 -0.003028579 0.004405817 0.000565057 0.001569309 -0.000887872 -0.001307103 -0.000135843 0.000072729 0.002816842 0.000498744 0.002086561 -0.001325512 0.000769689 0.001554260 -0.000107466 0.001912635 0.002219216 0.002264961 -0.001293970 -0.002559959 0.000696614 0.000046686 0.002778203 0.000393804 0.000697527 -0.000294485 0.000461591 -0.001171084 0.000452453 -0.002689809 -0.000906802 -0.002635773 -0.000952896 0.002461657 -0.001031171 0.002961900 0.001436243 -0.002383429 -0.002743310 -0.001801773 0.003653389 -0.000991218 -0.001543224 -0.004285961 -0.001610185 0.002475560 0.001531493 0.001546023 -0.003123633 -0.004620004 -0.002259347 0.001764834 0.000128885 0.002100813 -0.002813359 -0.000639258 -0.004115595 0.000893468 -0.000025164 0.001036166 0.002048226 -0.000862254 0.001430253 0.003130598 -0.000853954 -0.003128076 -0.003640861 0.002923857 0.002268315 -0.000603518 -0.001961709 0.001986739 -0.001589860 -0.000381867 -0.001303339 0.001923775 0.003946168 0.000869205 -0.000315153 0.010188953 0.002843971 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.59521587708 -1012.59521702310 -0.000001146030 -1012.59521702139 0.000000001711 -1012.59521703734 -0.000000015950 -1012.59521703757 -0.000000000231 -1012.59521703758 -0.000000000003 -1012.59521704 6 1.009307418526e+03 -4.571394159603e+03 1.471456595121e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT36038S Tue Aug 1 19:07:34 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.929087 -0.451528 -0.466062 -0.427323 -0.825938 0.320340 0.385702 0.410471 0.398953 -0.875835 0.425039 -0.736152 0.436036 0.420491 0.307975 -0.724862 0.299397 -0.783956 0.381299 -0.727865 0.309846 -0.723319 0.301637 0.429143 -0.671569 0.379201 0.294119 -0.740878 0.425550 0.301002 -1.00000 -24.64741 -24.63955 -24.63588 -19.12340 -19.12097 -19.11981 -19.11914 -19.11899 -19.11748 -19.11549 -19.11112 -19.11020 -6.85262 -1.19539 -1.15428 -1.14767 -1.02156 -1.01575 -1.01486 -1.00616 -1.00474 -1.00406 -0.99728 -0.99460 -0.98649 -0.57700 -0.53729 -0.53291 -0.53114 -0.52610 -0.52507 -0.52074 -0.51989 -0.51798 -0.51269 -0.49593 -0.49252 -0.43790 -0.42440 -0.42064 -0.41251 -0.41171 -0.40660 -0.40179 -0.40122 -0.39450 -0.39173 -0.38839 -0.38094 -0.37877 -0.36653 -0.35302 -0.32300 -0.32243 -0.31991 -0.31903 -0.31774 -0.31681 -0.31536 -0.31248 -0.30856 -0.00522 0.02173 0.02793 0.03199 0.05947 0.06703 0.07771 0.08853 0.09575 0.10556 0.11643 0.12883 0.13151 0.13424 0.13570 0.14292 0.14661 0.15420 0.15974 0.16772 0.17369 0.17581 0.18352 0.19042 0.19454 0.19933 0.20184 0.20364 0.21187 0.21952 0.22081 0.22811 0.23721 0.24053 0.24560 0.24699 0.24811 0.25186 0.26018 0.26605 0.26800 0.27103 0.27556 0.28005 0.28236 0.28483 0.28796 0.28939 0.29606 0.29878 0.30434 0.31781 0.31976 0.32403 0.32821 0.34847 0.35728 0.36707 0.38566 0.39681 0.40879 0.41990 0.44008 0.44705 0.47040 0.48484 0.49019 0.49455 0.49747 0.51376 0.52238 0.53062 0.53809 0.54313 0.54606 0.55595 0.57144 0.57609 0.58600 0.59180 0.60514 0.60603 0.61758 0.62133 0.64034 0.64726 0.65196 0.65668 0.66907 0.67680 0.69025 0.70000 0.70874 0.77850 0.93976 0.94975 0.95105 0.96822 0.97331 0.98525 0.99214 1.00208 1.00849 1.01675 1.01981 1.04047 1.04277 1.04888 1.06016 1.06612 1.06957 1.07266 1.08214 1.08956 1.10213 1.10456 1.11451 1.11918 1.13432 1.14360 1.15664 1.17326 1.20408 1.22591 1.24707 1.27059 1.27530 1.29015 1.30702 1.31201 1.32291 1.33358 1.33654 1.35512 1.36264 1.37455 1.37762 1.38780 1.39475 1.39906 1.40331 1.40884 1.41721 1.42691 1.43324 1.43848 1.45224 1.45965 1.46777 1.47108 1.47722 1.49613 1.50833 1.52338 1.54040 1.54314 1.54854 1.56547 1.58133 1.59203 1.60117 1.62370 1.63726 1.65168 1.66409 1.67518 1.69448 1.70904 1.71926 1.73056 1.74750 1.75851 1.77493 1.78427 1.80130 1.81205 1.82289 1.83290 1.97252 2.04450 2.04745 2.06392 2.08325 2.13211 2.14997 2.17761 2.19575 2.21154 2.27111 2.28643 2.29376 2.31278 2.32222 2.34525 2.35666 2.37944 2.39374 2.41052 2.44658 2.47238 2.50245 2.61685 2.64530 2.66831 2.67879 2.69026 2.70923 2.71455 2.72950 2.74792 2.75351 2.75881 2.77398 2.79595 2.79924 2.80725 2.83491 2.84304 3.07752 3.08390 3.08843 3.09904 3.11123 3.11553 3.12532 3.13266 3.13486 3.14324 3.14682 3.14875 3.15880 3.15969 3.16466 3.18902 3.19375 3.22164 3.23877 3.31352 3.32865 3.33531 3.35405 3.35643 3.36557 3.38381 3.38549 3.53377 3.67640 3.69288 3.71402 3.73096 3.73234 3.75847 3.77584 3.78618 3.79681 3.81003 3.81308 3.82420 3.84960 3.85571 3.87711 3.89614 3.90545 3.91558 3.92557 3.92724 3.94142 3.95119 3.95503 3.95848 3.96393 3.97855 4.10102 4.21301 4.24365 4.36614 4.65052 4.69767 5.01976 5.02417 5.02754 5.04334 5.04736 5.05967 5.07816 5.09341 5.10181 5.33992 5.35154 5.36833 5.39905 5.43243 5.44143 5.47146 5.47413 5.51081 5.57736 5.65311 5.67953 5.68331 5.69114 5.70995 5.72489 5.75754 5.80966 6.32624 6.34437 6.37188 6.42447 6.44949 6.50041 6.55041 6.61664 6.69425 14.56462 49.90086 49.90408 49.91974 49.92280 49.93118 49.94767 49.95384 49.96084 49.97809 66.83368 66.85391 66.86372 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.020985 -0.442745 -0.469224 -0.486392 -0.869062 0.345563 0.393393 0.367152 0.375888 -0.828222 0.392227 -0.707879 0.411161 0.404378 0.305802 -0.673465 0.289715 -0.788496 0.380746 -0.722155 0.315276 -0.751403 0.339384 0.409266 -0.706881 0.411992 0.305819 -0.720050 0.385171 0.312055 -1.00000 6.74432615e-01 -1.37457525e+00 1.48456279e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7142 -3.4938 3.7734 5.4207 -110.6401 -127.3080 -110.9107 -2.7361 -2.4631 -6.5201 5.6462 -11.0217 5.3756 -2.7361 -2.4631 -6.5201 79.4429 -27.1086 -7.2707 15.9970 -8.4284 50.5132 2.2777 -11.3275 -13.1183 -9.1022 -2050.1366 -1824.1643 -1269.1960 -109.9811 -34.6453 -24.1624 17.4726 -74.4443 -20.7267 -666.3390 -615.0010 -477.7989 -53.6319 -30.2878 34.4230 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1012.595217 5.405E-9 1.974E-5 -1.4730737,4.2933012,-2.8202275,2.505309,7.718777,-1.1078385 C01 [X(B1F3H17O9)] 0.8532639 -0.5996644 1.8602652 -0.000023966 0.000072549 0.000030321 -0.000053331 -0.000013519 0.000009822 0.000003439 -0.000021166 -0.000048913 0.000006955 -0.000027436 -0.000006867 0.000034268 -0.000002064 -0.000007296 -0.000017574 0.000004310 0.000007235 -0.000003115 0.000005576 0.000017828 -0.000030698 -0.000003904 0.000003481 0.000004303 -0.000003817 -0.000003487 0.000048836 0.000008041 0.000035650 0.000000375 -0.000003294 -0.000005628 0.000013453 -0.000015517 0.000016761 -0.000015188 0.000019620 -0.000020843 0.000009611 -0.000032035 -0.000017851 -0.000005536 0.000001405 0.000005411 0.000006811 0.000037574 -0.000027153 -0.000004307 -0.000030726 -0.000000646 0.000008921 -0.000015565 0.000023400 0.000000095 -0.000006233 0.000008950 0.000012987 0.000023820 -0.000001833 0.000010072 -0.000021965 0.000006298 0.000000514 -0.000004908 -0.000003040 0.000022051 0.000018537 -0.000022208 0.000004708 0.000003896 -0.000017203 -0.000005745 -0.000001974 -0.000027231 -0.000025021 -0.000008853 0.000022629 -0.000016895 -0.000001292 0.000030052 0.000024028 -0.000000478 -0.000001944 -0.000015642 0.000014153 -0.000001868 0.000005594 0.000005266 -0.000003828 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.906,-1.8432,.1043;-2.0994,-2.368,.6481;-.7084,-2.4419,-1.1803;-1.0737,-.4352,-.1058;.2302,-2.0267,.9741;.3139,-2.9417,1.2679;2.4537,-.0032,.0703;-.3488,.9981,2.4622;1.9732,-1.1,-1.7627;.8755,1.6148,-2.423;-.0852,1.7125,-2.2571;1.8871,1.7425,.1573;1.4937,1.7587,-.7464;1.0147,.6518,-2.5495;1.1306,1.6882,.7563;-1.1475,1.4094,2.0672;-1.3653,.7937,1.3499;2.6405,-.9566,-.0643;1.861,-1.4007,.3244;1.4284,-1.1345,-2.5795;.6245,-1.5913,-2.2845;-1.8115,1.878,-1.6316;-1.7851,1.0197,-1.1823;-1.5772,2.5237,-.9302;1.016,-.1394,2.8875;.7361,-.8351,2.2556;1.8288,.2156,2.5058;-.9222,3.5958,.4031;-.9195,2.8756,1.074;.0039,3.6896,.1454; Gaussian 16 GINC-CIBELES2-162 LAMSABHI Optimization acidity/ CONF4 water EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.906,-1.8432,.1043;-2.0994,-2.368,.6481;-.7084,-2.4419,-1.1803;-1.0737,-.4352,-.1058;.2302,-2.0267,.9741;.3139,-2.9417,1.2679;2.4537,-.0032,.0703;-.3488,.9981,2.4622;1.9732,-1.1,-1.7627;.8755,1.6148,-2.423;-.0852,1.7125,-2.2571;1.8871,1.7425,.1573;1.4937,1.7587,-.7464;1.0147,.6518,-2.5495;1.1306,1.6882,.7563;-1.1475,1.4094,2.0672;-1.3653,.7937,1.3499;2.6405,-.9566,-.0643;1.861,-1.4007,.3244;1.4284,-1.1345,-2.5795;.6245,-1.5913,-2.2845;-1.8115,1.878,-1.6316;-1.7851,1.0197,-1.1824;-1.5772,2.5237,-.9302;1.016,-.1394,2.8875;.7361,-.8351,2.2556;1.8288,.2156,2.5058;-.9222,3.5958,.4031;-.9195,2.8756,1.074;.0039,3.6896,.1454; Optimization acidity/ CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/water/CONF4/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 5 5 5 7 7 8 8 9 9 10 10 10 11 12 12 14 16 16 18 20 22 22 24 25 25 28 28 2 3 4 5 6 19 26 12 18 16 25 18 20 11 13 14 22 13 15 20 17 29 19 21 23 24 28 26 27 29 30 1.4126 1.431 1.4335 1.4426 0.9647 1.8638 1.8215 1.8374 0.9808 0.9814 1.8268 1.8304 0.9824 0.9798 1.7928 0.9812 1.8436 0.9858 0.9664 1.8339 0.9701 1.7856 0.9777 0.9705 0.9691 0.9817 1.8319 0.9807 0.9656 0.9842 0.9659 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 1 6 6 19 11 11 13 7 7 13 8 8 17 7 7 9 9 9 14 11 11 23 8 8 26 24 24 29 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 6 19 26 19 26 26 13 14 14 13 15 15 17 29 29 9 19 19 14 21 21 23 24 24 26 27 27 29 30 30 107.8669 108.8146 112.7053 107.189 112.2916 107.7873 111.8781 115.8628 124.0358 110.4132 112.4674 77.4391 99.8855 104.998 98.6512 95.4675 102.5521 104.8725 102.3751 117.647 97.9601 97.7027 103.5961 92.4432 94.4358 102.891 105.4617 92.9965 94.4726 104.1725 94.5002 107.9341 104.2558 93.9487 101.863 104.4981 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 12 16 18 10 10 10 5 22 5 16 12 16 18 10 10 10 5 22 5 16 7 8 9 11 13 14 19 24 26 29 7 8 9 11 13 14 19 24 26 29 18 25 20 22 12 20 18 28 25 28 18 25 20 22 12 20 18 28 25 28 1 1 1 1 1 2 11 1 7 3 1 1 1 1 1 2 11 1 7 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.3162 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 164.318 168.6093 174.56 177.3657 179.1105 171.6766 174.3709 176.2385 171.7771 174.4297 180.879 174.8834 171.2432 174.1092 188.7326 177.8432 173.7868 177.2196 170.7331 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2 2 2 3 3 3 4 4 4 1 1 6 6 26 26 1 1 6 6 19 19 11 11 14 14 11 11 13 13 13 13 14 14 13 13 15 15 17 17 29 29 8 8 17 17 7 7 19 19 11 11 23 23 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 18 18 18 18 22 22 22 22 5 5 5 5 5 5 5 5 5 18 18 18 18 18 18 25 25 25 25 25 25 12 12 12 12 20 20 20 20 22 22 22 22 18 18 18 18 25 25 25 25 28 28 28 28 20 20 20 20 28 28 28 28 6 19 26 6 19 26 6 19 26 7 9 7 9 7 9 8 27 8 27 8 27 7 15 7 15 9 21 9 21 23 24 23 24 9 19 9 19 26 27 26 27 24 30 24 30 14 21 14 21 29 30 29 30 50.8784 178.6385 -89.3113 -71.1932 56.5669 148.6172 170.9702 -61.2697 30.7806 73.7731 -24.0269 -157.0639 105.136 -47.9523 -145.7523 0.4735 -108.5999 -140.6666 110.26 112.7368 3.6634 114.0956 10.5355 7.3393 -96.2209 -114.1942 -10.2558 -12.6504 91.2879 -68.0491 36.1795 31.8711 136.0997 0.4797 -92.579 106.3302 13.2715 -7.6639 97.1214 -108.4077 -3.6225 115.2077 13.7301 8.0936 -93.384 1.2937 -104.4247 104.8627 -0.8557 -99.3825 5.8337 -6.2772 98.939 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00081 0.00116 0.00161 0.00175 0.00209 0.00283 0.00323 0.00342 0.00376 0.00433 0.00464 0.00545 0.00608 0.00685 0.00718 0.00790 0.00858 0.00881 0.00960 0.01003 0.01010 0.01067 0.01115 0.01150 0.01185 0.01222 0.01295 0.01331 0.01394 0.01421 0.01540 0.01589 0.01650 0.01790 0.01814 0.01863 0.01949 0.02005 0.02067 0.02182 0.02390 0.02569 0.02693 0.02960 0.03822 0.05147 0.05440 0.05884 0.06407 0.06581 0.06744 0.06965 0.07086 0.07497 0.08083 0.09318 0.11980 0.16163 0.16431 0.17327 0.17933 0.21372 0.25751 0.26321 0.36190 0.37495 0.41293 0.43405 0.44256 0.45259 0.45903 0.46308 0.46542 0.47548 0.47936 0.48317 0.49698 0.50119 0.50516 0.51311 0.52396 0.52544 0.52760 0.53400 Angle between quadratic step and forces= 75.64 degrees. 1 2 3 0.00201841 0.00000432 0.00000000 0.00000279 0.00000113 0.00000113 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.66938 2.70418 2.70883 2.72620 1.82295 3.52200 3.44213 3.47219 1.85350 1.85450 3.45224 3.45904 1.85643 1.85154 3.38786 1.85411 3.48381 1.86288 1.82632 3.46549 1.83314 3.37437 1.84767 1.83407 1.83135 1.85522 3.46181 1.85327 1.82473 1.85991 1.82524 1.88263 1.89917 1.96708 1.87080 1.95986 1.88124 1.95264 2.02219 2.16483 1.92707 1.96293 1.35157 1.74333 1.83256 1.72179 1.66622 1.78987 1.83037 1.78678 2.05333 1.70973 1.70523 1.80809 1.61344 1.64822 1.79579 1.84065 1.62309 1.64886 1.81815 1.64934 1.88381 1.81961 1.63971 1.77785 1.82384 3.02494 2.86789 2.94279 3.04665 3.09562 3.12607 2.99632 3.04335 3.07594 2.99808 3.04437 3.15693 3.05229 2.98876 3.03878 3.29401 3.10395 3.03315 3.09306 2.97985 0.88799 3.11783 -1.55878 -1.24256 0.98728 2.59386 2.98399 -1.06936 0.53722 1.28758 -0.41935 -2.74128 1.83497 -0.83693 -2.54386 0.00826 -1.89543 -2.45510 1.92440 1.96763 0.06394 1.99134 0.18388 0.12809 -1.67937 -1.99306 -0.17900 -0.22079 1.59328 -1.18768 0.63145 0.55626 2.37539 0.00837 -1.61581 1.85581 0.23163 -0.13376 1.69509 -1.89207 -0.06322 2.01075 0.23963 0.14126 -1.62986 0.02258 -1.82255 1.83020 -0.01493 -1.73455 0.10182 -0.10956 1.72681 0.00005 0.00005 -0.00003 0.00003 -0.00000 0.00002 -0.00000 0.00000 0.00002 -0.00000 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00003 -0.00001 -0.00000 0.00003 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00002 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00003 -0.00000 0.00000 0.00002 -0.00001 -0.00003 0.00000 -0.00002 -0.00002 0.00001 -0.00005 0.00000 -0.00001 0.00002 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00000 0.00002 -0.00002 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 0.00029 -0.00029 0.00013 0.00000 -0.00123 -0.00047 0.00011 0.00001 -0.00000 -0.00002 0.00178 -0.00008 -0.00002 -0.00122 0.00007 0.00081 0.00012 0.00002 -0.00056 0.00000 -0.00012 0.00003 0.00003 -0.00004 -0.00005 0.00095 0.00003 -0.00004 -0.00001 -0.00000 0.00003 0.00014 -0.00001 -0.00007 -0.00020 0.00013 -0.00007 0.00168 -0.00198 0.00110 -0.00134 0.00178 0.00027 -0.00000 0.00150 -0.00001 0.00045 0.00008 -0.00013 0.00084 0.00161 -0.00005 -0.00018 -0.00092 -0.00033 0.00010 0.00139 -0.00128 -0.00020 0.00005 0.00153 -0.00032 0.00042 -0.00113 -0.00012 0.00003 -0.00061 0.00013 -0.00017 -0.00091 0.00009 0.00015 -0.00054 -0.00055 0.00175 -0.00028 0.00059 -0.00109 0.00000 -0.00085 -0.00088 0.00111 0.00001 0.00014 -0.00035 0.00017 -0.00144 0.00154 0.00403 -0.00132 0.00167 0.00416 -0.00120 0.00179 0.00428 -0.00101 -0.00076 0.00143 0.00168 0.00051 0.00075 -0.00446 -0.00464 0.00133 0.00116 -0.00101 -0.00119 0.00248 0.00209 0.00206 0.00167 -0.00238 -0.00232 -0.00169 -0.00163 0.00034 0.00031 0.00175 0.00173 -0.00094 0.00002 -0.00081 0.00015 0.00379 0.00478 0.00194 0.00293 0.00199 0.00254 0.00095 0.00151 0.00065 -0.00072 0.00037 -0.00099 -0.00110 -0.00133 -0.00246 -0.00268 0.00014 0.00029 -0.00029 0.00013 0.00000 -0.00123 -0.00047 0.00011 0.00001 -0.00000 -0.00002 0.00178 -0.00008 -0.00002 -0.00122 0.00007 0.00081 0.00012 0.00002 -0.00056 0.00000 -0.00012 0.00003 0.00003 -0.00004 -0.00005 0.00095 0.00003 -0.00004 -0.00001 -0.00000 0.00003 0.00014 -0.00001 -0.00007 -0.00020 0.00013 -0.00008 0.00168 -0.00199 0.00110 -0.00135 0.00179 0.00027 -0.00001 0.00150 -0.00001 0.00045 0.00008 -0.00013 0.00084 0.00161 -0.00005 -0.00018 -0.00092 -0.00033 0.00011 0.00139 -0.00128 -0.00020 0.00005 0.00153 -0.00032 0.00042 -0.00113 -0.00012 0.00003 -0.00061 0.00013 -0.00017 -0.00091 0.00009 0.00015 -0.00054 -0.00055 0.00175 -0.00028 0.00059 -0.00109 0.00000 -0.00085 -0.00088 0.00111 0.00001 0.00014 -0.00035 0.00017 -0.00144 0.00154 0.00403 -0.00132 0.00167 0.00416 -0.00120 0.00179 0.00428 -0.00101 -0.00076 0.00144 0.00168 0.00051 0.00075 -0.00446 -0.00464 0.00133 0.00115 -0.00101 -0.00119 0.00248 0.00209 0.00206 0.00167 -0.00238 -0.00232 -0.00169 -0.00163 0.00034 0.00031 0.00175 0.00173 -0.00094 0.00002 -0.00081 0.00015 0.00379 0.00478 0.00194 0.00293 0.00199 0.00254 0.00095 0.00151 0.00065 -0.00072 0.00037 -0.00099 -0.00110 -0.00133 -0.00246 -0.00268 2.66952 2.70446 2.70854 2.72633 1.82295 3.52077 3.44166 3.47230 1.85352 1.85450 3.45222 3.46082 1.85635 1.85152 3.38664 1.85418 3.48462 1.86300 1.82634 3.46493 1.83314 3.37426 1.84770 1.83409 1.83131 1.85517 3.46276 1.85329 1.82469 1.85989 1.82524 1.88266 1.89931 1.96707 1.87073 1.95965 1.88137 1.95257 2.02387 2.16284 1.92818 1.96158 1.35335 1.74360 1.83256 1.72328 1.66621 1.79032 1.83045 1.78665 2.05417 1.71133 1.70518 1.80792 1.61251 1.64789 1.79589 1.84205 1.62181 1.64866 1.81820 1.65087 1.88349 1.82002 1.63858 1.77773 1.82386 3.02433 2.86802 2.94261 3.04574 3.09571 3.12622 2.99579 3.04280 3.07770 2.99780 3.04496 3.15584 3.05229 2.98791 3.03790 3.29512 3.10396 3.03330 3.09272 2.98003 0.88655 3.11937 -1.55474 -1.24387 0.98895 2.59802 2.98280 -1.06757 0.54150 1.28658 -0.42011 -2.73985 1.83665 -0.83642 -2.54311 0.00380 -1.90006 -2.45377 1.92555 1.96662 0.06275 1.99382 0.18597 0.13015 -1.67770 -1.99545 -0.18132 -0.22248 1.59164 -1.18734 0.63176 0.55801 2.37712 0.00743 -1.61579 1.85500 0.23178 -0.12997 1.69987 -1.89013 -0.06030 2.01274 0.24218 0.14221 -1.62835 0.02323 -1.82328 1.83057 -0.01593 -1.73565 0.10049 -0.11202 1.72413 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000014 0.009267 0.002020 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.437643e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1078.0602592214 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0346829240 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.412575 0.000000 1.430988 2.298574 0.000000 1.433451 2.314349 2.305406 0.000000 1.442643 2.376924 2.386438 2.323673 0.000000 2.012202 2.556838 2.699788 3.177336 0.964664 0.000000 3.830678 5.163007 4.184499 3.558125 3.139323 3.827229 0.000000 3.734041 4.205505 5.023018 3.028944 3.420355 4.169844 3.818042 0.000000 3.511054 4.899538 3.054596 3.531397 3.374474 3.915310 2.189484 5.257674 0.000000 4.638812 5.843305 4.528752 3.656656 5.021721 5.890694 3.365350 5.073891 3.001864 0.000000 4.346538 5.398805 4.336644 3.196457 4.951928 5.852034 3.847900 4.780266 3.520152 0.979794 0.000000 4.545475 5.747110 5.102458 3.684843 4.197540 5.064597 1.837406 3.296300 3.431299 2.774549 3.117745 0.000000 4.410873 5.646645 4.762618 3.437304 4.345804 5.248177 2.166337 3.777315 3.071665 1.792778 2.185676 0.985794 0.000000 4.117840 5.388995 3.796662 3.393292 4.495112 5.289363 3.059969 5.205363 2.146342 0.981154 1.555704 3.045944 2.169306 0.000000 4.128348 5.186239 4.918309 3.179759 3.828629 4.729119 2.254311 2.361094 3.850875 3.190395 3.249471 0.966447 1.547539 3.466375 0.000000 3.806647 4.145894 5.056843 2.851323 3.859964 4.659018 4.353373 0.981359 5.541141 4.929250 4.463199 3.601091 3.874885 5.153971 2.643147 0.000000 2.952226 3.320797 4.159645 1.927271 3.262082 4.096280 4.105729 1.520562 4.941648 4.464372 3.936152 3.591751 3.674189 4.570555 2.716975 0.970055 0.000000 3.659547 4.996648 3.829739 3.750918 2.834295 3.335951 0.980832 4.374936 1.830446 3.910419 4.400239 2.811051 3.025495 3.377416 3.154086 4.948819 4.594588 0.000000 2.810797 4.089658 3.154391 3.119320 1.863760 2.378730 1.539120 3.899699 2.111658 4.196819 4.488208 3.147772 3.356146 3.631647 3.203338 4.470504 4.034372 0.977743 0.000000 3.626905 4.938053 2.869317 3.587309 3.854890 4.394404 3.058172 5.755415 0.982378 2.808699 3.240420 3.997204 3.425656 1.833861 4.379902 5.890581 5.192602 2.797686 2.948005 0.000000 2.848188 4.077133 1.928566 2.994520 3.311162 3.813102 3.378302 5.493910 1.527235 3.218864 3.379251 4.320963 3.787303 2.292159 4.500806 5.575092 4.780843 3.065350 2.893381 0.970545 0.000000 4.204781 4.827833 4.481259 2.867549 5.119047 6.012803 4.962573 4.435358 4.817608 2.813445 1.843555 4.110757 3.423743 3.214529 3.793916 3.787056 3.203787 5.505632 5.297477 4.524452 4.289088 0.000000 3.259488 3.863363 3.625161 1.944616 4.241724 5.109040 4.536837 3.917388 4.353690 2.995358 2.127123 3.975230 3.389208 3.137382 3.564615 3.334398 2.576779 4.974154 4.628502 4.113315 3.719976 0.969110 0.000000 4.537655 5.166453 5.047225 3.112548 5.253488 6.186975 4.861526 3.917195 5.140977 3.011713 2.155177 3.714102 3.170079 3.583844 3.297644 3.226604 2.869987 5.536411 5.366250 5.013633 4.859518 0.981739 1.539116 0.000000 3.787278 4.437070 4.982232 3.662604 2.800097 3.311980 3.165796 1.826849 4.843944 5.594559 5.577535 3.428448 4.127518 5.494315 2.809850 2.784269 2.984154 3.467048 2.979044 5.572144 5.386202 5.699707 5.074782 5.328365 0.000000 2.888020 3.601899 4.058783 3.001939 1.821498 2.364623 2.901330 2.140165 4.212751 5.283097 5.246790 3.517337 4.039047 5.037622 2.961513 2.936159 2.808705 3.003940 2.305397 4.893568 4.603971 5.381542 4.649298 5.175132 0.980706 0.000000 4.181453 5.055340 5.204479 3.958345 3.151044 3.714227 2.523828 2.314334 4.468928 5.211502 5.346836 2.801782 3.615263 5.138958 2.390965 3.236654 3.445615 2.939065 2.715080 5.276613 5.259410 5.756115 5.225800 5.360410 0.965608 1.536415 0.000000 5.447160 6.083753 6.245479 4.065748 5.767664 6.709272 4.945704 3.363978 5.926560 3.891384 3.365069 3.374508 3.245396 4.597388 2.824467 2.756914 2.990732 5.799637 5.719916 6.066010 6.043243 2.807387 3.145520 1.831911 4.886734 5.080772 4.838899 0.000000 4.817405 5.391545 5.779455 3.518086 5.036296 5.949802 4.546817 2.403715 5.676263 4.128042 3.625559 3.162509 3.222547 4.670742 2.390387 1.785641 2.146922 5.353108 5.155616 5.911135 5.797964 3.018402 3.047053 2.138437 4.015636 4.231633 4.084019 0.984221 0.000000 5.607290 6.432066 6.313525 4.270653 5.780512 6.732816 4.432171 3.568746 5.519030 3.414915 3.112728 2.708866 2.596772 4.184803 2.376635 3.196707 3.422300 5.346355 5.421506 5.720718 5.846175 3.120189 3.477389 2.239709 4.817120 5.046008 4.579356 0.965876 1.541942 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8296,-.4794,-.8563;2.3311,-1.4382,-1.7644;2.4003,.788,-1.1964;.4121,-.3681,-1.0377;2.0711,-.8367,.5204;2.9956,-1.0637,.676;.0947,.8363,2.2953;-.9302,-2.469,.6824;1.1277,2.3512,1.0987;-1.6363,2.4999,-.063;-1.7595,1.9722,-.8793;-1.6649,.5148,1.8752;-1.717,1.1941,1.1627;-.6732,2.6821,-.0213;-1.6184,-.3306,1.4091;-1.3763,-2.4209,-.1904;-.7867,-1.8373,-.6933;1.0496,1.0445,2.3781;1.4793,.3886,1.794;1.1238,2.8922,.2787;1.5629,2.3133,-.3647;-1.9621,.7226,-2.2195;-1.0919,.3294,-2.0541;-2.5816,.1598,-1.7064;.2599,-2.3164,2.06;.9298,-1.8347,1.5299;-.0795,-1.6529,2.6739;-3.5975,-.8266,-.5441;-2.8603,-1.4348,-.3092;-3.6693,-.2302,.2122; 0.4979062 0.4036539 0.3693805 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 1.93D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 396 396 396 396 396 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59521703754 -1012.59521704 1 1.009307413024e+03 -4.571394147382e+03 1.471456588403e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9347 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.14D-14 1.08D-09 XBig12= 4.64D+01 1.45D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.14D-14 1.08D-09 XBig12= 2.48D+00 1.79D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 4.18D-02 1.81D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.18D-04 1.07D-03. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 2.05D-07 4.30D-05. 61 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 2.75D-10 1.61D-06. 8 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 2.82D-13 4.17D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 3.49D-16 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 522 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.873 0.281 117.629 0.230 -1.208 118.309 113.790 -0.287 110.024 -0.782 -0.115 111.060 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10382.400S Tue Aug 1 19:29:14 2023 -24.64741 -24.63955 -24.63588 -19.12340 -19.12097 -19.11981 -19.11914 -19.11899 -19.11748 -19.11549 -19.11112 -19.11020 -6.85262 -1.19539 -1.15428 -1.14767 -1.02156 -1.01575 -1.01486 -1.00616 -1.00474 -1.00406 -0.99728 -0.99460 -0.98649 -0.57700 -0.53729 -0.53291 -0.53114 -0.52610 -0.52507 -0.52074 -0.51989 -0.51798 -0.51268 -0.49593 -0.49252 -0.43790 -0.42440 -0.42064 -0.41251 -0.41171 -0.40660 -0.40179 -0.40122 -0.39450 -0.39173 -0.38839 -0.38094 -0.37877 -0.36653 -0.35302 -0.32300 -0.32243 -0.31991 -0.31903 -0.31774 -0.31681 -0.31536 -0.31248 -0.30856 -0.00522 0.02173 0.02793 0.03199 0.05947 0.06703 0.07771 0.08853 0.09575 0.10556 0.11643 0.12883 0.13151 0.13424 0.13570 0.14292 0.14661 0.15420 0.15974 0.16772 0.17369 0.17581 0.18352 0.19042 0.19454 0.19933 0.20184 0.20364 0.21187 0.21952 0.22081 0.22811 0.23721 0.24053 0.24560 0.24699 0.24811 0.25186 0.26018 0.26605 0.26800 0.27103 0.27556 0.28005 0.28236 0.28483 0.28796 0.28939 0.29606 0.29878 0.30434 0.31781 0.31976 0.32403 0.32821 0.34847 0.35728 0.36707 0.38566 0.39681 0.40879 0.41990 0.44008 0.44705 0.47040 0.48484 0.49019 0.49455 0.49747 0.51376 0.52238 0.53062 0.53809 0.54313 0.54606 0.55595 0.57144 0.57609 0.58600 0.59180 0.60514 0.60603 0.61758 0.62133 0.64034 0.64726 0.65196 0.65668 0.66907 0.67680 0.69025 0.70000 0.70874 0.77850 0.93976 0.94975 0.95105 0.96822 0.97331 0.98525 0.99214 1.00208 1.00849 1.01675 1.01981 1.04047 1.04277 1.04888 1.06016 1.06613 1.06957 1.07266 1.08214 1.08956 1.10213 1.10456 1.11451 1.11918 1.13432 1.14360 1.15664 1.17326 1.20408 1.22591 1.24707 1.27059 1.27530 1.29015 1.30702 1.31201 1.32291 1.33358 1.33654 1.35512 1.36264 1.37455 1.37762 1.38780 1.39475 1.39906 1.40331 1.40884 1.41721 1.42691 1.43324 1.43848 1.45224 1.45965 1.46777 1.47108 1.47722 1.49613 1.50833 1.52338 1.54040 1.54314 1.54854 1.56547 1.58133 1.59203 1.60117 1.62370 1.63726 1.65168 1.66409 1.67518 1.69448 1.70904 1.71926 1.73056 1.74750 1.75851 1.77493 1.78427 1.80130 1.81205 1.82289 1.83290 1.97252 2.04450 2.04745 2.06392 2.08325 2.13211 2.14997 2.17761 2.19575 2.21154 2.27111 2.28643 2.29376 2.31278 2.32222 2.34526 2.35666 2.37944 2.39374 2.41052 2.44658 2.47238 2.50246 2.61685 2.64530 2.66831 2.67879 2.69026 2.70923 2.71455 2.72950 2.74792 2.75351 2.75881 2.77398 2.79595 2.79924 2.80725 2.83491 2.84304 3.07752 3.08390 3.08843 3.09904 3.11123 3.11553 3.12532 3.13266 3.13486 3.14324 3.14682 3.14875 3.15880 3.15969 3.16466 3.18902 3.19375 3.22164 3.23877 3.31352 3.32865 3.33531 3.35405 3.35643 3.36557 3.38381 3.38549 3.53377 3.67640 3.69288 3.71402 3.73096 3.73234 3.75847 3.77584 3.78618 3.79681 3.81003 3.81308 3.82420 3.84960 3.85571 3.87711 3.89614 3.90545 3.91558 3.92557 3.92724 3.94142 3.95119 3.95503 3.95848 3.96393 3.97855 4.10102 4.21301 4.24365 4.36614 4.65052 4.69767 5.01976 5.02417 5.02754 5.04334 5.04736 5.05967 5.07816 5.09341 5.10181 5.33992 5.35154 5.36833 5.39905 5.43243 5.44143 5.47146 5.47413 5.51081 5.57736 5.65311 5.67953 5.68331 5.69114 5.70995 5.72489 5.75754 5.80966 6.32624 6.34437 6.37188 6.42447 6.44949 6.50041 6.55041 6.61664 6.69425 14.56462 49.90086 49.90408 49.91974 49.92280 49.93118 49.94767 49.95384 49.96084 49.97809 66.83368 66.85391 66.86372 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.020986 -0.442745 -0.469224 -0.486392 -0.869062 0.345563 0.393393 0.367152 0.375888 -0.828222 0.392227 -0.707880 0.411161 0.404378 0.305802 -0.673465 0.289715 -0.788496 0.380746 -0.722155 0.315276 -0.751403 0.339384 0.409266 -0.706881 0.411992 0.305819 -0.720050 0.385171 0.312055 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 22 25 28 B F F F O O O O O O O O O 1.020986 -0.442745 -0.469224 -0.486392 -0.523499 -0.031617 0.009084 -0.016597 -0.014357 -0.030991 -0.002753 0.010930 -0.022825 -1.00000 6.74432621e-01 -1.37457510e+00 1.48456262e+00 1.21873252e+02 2.81161469e-01 1.17629101e+02 2.29742749e-01 -1.20763559e+00 1.18309420e+02 -17.0587 -11.0203 -3.6204 -0.0008 -0.0006 0.0004 25.9746 41.2446 44.8580 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.4494 40.7963 44.4449 48.2977 53.2839 57.5036 65.2252 79.3227 80.7684 104.2713 117.4456 124.1038 135.9581 140.8955 155.5343 181.9597 187.7044 192.6336 197.5931 204.4456 206.6100 217.8148 228.3985 252.9707 284.6803 326.6141 347.0629 353.3389 363.8562 373.5488 397.4677 412.3981 427.8590 440.0267 452.1781 488.2165 491.9091 500.6677 503.0412 508.9489 531.3638 533.0594 551.0328 601.2414 620.2095 685.4666 706.7723 714.9176 723.2965 733.1058 745.1511 759.5656 803.7904 810.3398 882.1797 886.8153 943.8866 1031.9096 1126.6512 1616.9265 1625.6183 1647.9121 1649.2947 1655.6357 1658.7509 1659.5867 1664.0458 3355.2708 3390.1301 3428.8418 3454.1114 3466.4401 3473.7430 3501.1051 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AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.906,-1.8432,.1043;-2.0994,-2.368,.6481;-.7084,-2.4419,-1.1803;-1.0737,-.4352,-.1058;.2302,-2.0267,.9741;.3139,-2.9417,1.2679;2.4537,-.0032,.0703;-.3488,.9981,2.4622;1.9732,-1.1,-1.7627;.8755,1.6148,-2.423;-.0852,1.7125,-2.2571;1.8871,1.7425,.1573;1.4937,1.7587,-.7464;1.0147,.6518,-2.5495;1.1306,1.6882,.7563;-1.1475,1.4094,2.0672;-1.3653,.7937,1.3499;2.6405,-.9566,-.0643;1.861,-1.4007,.3244;1.4284,-1.1345,-2.5795;.6245,-1.5913,-2.2845;-1.8115,1.878,-1.6316;-1.7851,1.0197,-1.1823;-1.5772,2.5237,-.9302;1.016,-.1394,2.8875;.7361,-.8351,2.2556;1.8288,.2156,2.5058;-.9222,3.5958,.4031;-.9195,2.8756,1.074;.0039,3.6896,.1454; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.906,-1.8432,.1043;-2.0994,-2.368,.6481;-.7084,-2.4419,-1.1803;-1.0737,-.4352,-.1058;.2302,-2.0267,.9741;.3139,-2.9417,1.2679;2.4537,-.0032,.0703;-.3488,.9981,2.4622;1.9732,-1.1,-1.7627;.8755,1.6148,-2.423;-.0852,1.7125,-2.2571;1.8871,1.7425,.1573;1.4937,1.7587,-.7464;1.0147,.6518,-2.5495;1.1306,1.6882,.7563;-1.1475,1.4094,2.0672;-1.3653,.7937,1.3499;2.6405,-.9566,-.0643;1.861,-1.4007,.3244;1.4284,-1.1345,-2.5795;.6245,-1.5913,-2.2845;-1.8115,1.878,-1.6316;-1.7851,1.0197,-1.1824;-1.5772,2.5237,-.9302;1.016,-.1394,2.8875;.7361,-.8351,2.2556;1.8288,.2156,2.5058;-.9222,3.5958,.4031;-.9195,2.8756,1.074;.0039,3.6896,.1454; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1078.0602592214 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0346829240 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.412575 0.000000 1.430988 2.298574 0.000000 1.433451 2.314349 2.305406 0.000000 1.442643 2.376924 2.386438 2.323673 0.000000 2.012202 2.556838 2.699788 3.177336 0.964664 0.000000 3.830678 5.163007 4.184499 3.558125 3.139323 3.827229 0.000000 3.734041 4.205505 5.023018 3.028944 3.420355 4.169844 3.818042 0.000000 3.511054 4.899538 3.054596 3.531397 3.374474 3.915310 2.189484 5.257674 0.000000 4.638812 5.843305 4.528752 3.656656 5.021721 5.890694 3.365350 5.073891 3.001864 0.000000 4.346538 5.398805 4.336644 3.196457 4.951928 5.852034 3.847900 4.780266 3.520152 0.979794 0.000000 4.545475 5.747110 5.102458 3.684843 4.197540 5.064597 1.837406 3.296300 3.431299 2.774549 3.117745 0.000000 4.410873 5.646645 4.762618 3.437304 4.345804 5.248177 2.166337 3.777315 3.071665 1.792778 2.185676 0.985794 0.000000 4.117840 5.388995 3.796662 3.393292 4.495112 5.289363 3.059969 5.205363 2.146342 0.981154 1.555704 3.045944 2.169306 0.000000 4.128348 5.186239 4.918309 3.179759 3.828629 4.729119 2.254311 2.361094 3.850875 3.190395 3.249471 0.966447 1.547539 3.466375 0.000000 3.806647 4.145894 5.056843 2.851323 3.859964 4.659018 4.353373 0.981359 5.541141 4.929250 4.463199 3.601091 3.874885 5.153971 2.643147 0.000000 2.952226 3.320797 4.159645 1.927271 3.262082 4.096280 4.105729 1.520562 4.941648 4.464372 3.936152 3.591751 3.674189 4.570555 2.716975 0.970055 0.000000 3.659547 4.996648 3.829739 3.750918 2.834295 3.335951 0.980832 4.374936 1.830446 3.910419 4.400239 2.811051 3.025495 3.377416 3.154086 4.948819 4.594588 0.000000 2.810797 4.089658 3.154391 3.119320 1.863760 2.378730 1.539120 3.899699 2.111658 4.196819 4.488208 3.147772 3.356146 3.631647 3.203338 4.470504 4.034372 0.977743 0.000000 3.626905 4.938053 2.869317 3.587309 3.854890 4.394404 3.058172 5.755415 0.982378 2.808699 3.240420 3.997204 3.425656 1.833861 4.379902 5.890581 5.192602 2.797686 2.948005 0.000000 2.848188 4.077133 1.928566 2.994520 3.311162 3.813102 3.378302 5.493910 1.527235 3.218864 3.379251 4.320963 3.787303 2.292159 4.500806 5.575092 4.780843 3.065350 2.893381 0.970545 0.000000 4.204781 4.827833 4.481259 2.867549 5.119047 6.012803 4.962573 4.435358 4.817608 2.813445 1.843555 4.110757 3.423743 3.214529 3.793916 3.787056 3.203787 5.505632 5.297477 4.524452 4.289088 0.000000 3.259488 3.863363 3.625161 1.944616 4.241724 5.109040 4.536837 3.917388 4.353690 2.995358 2.127123 3.975230 3.389208 3.137382 3.564615 3.334398 2.576779 4.974154 4.628502 4.113315 3.719976 0.969110 0.000000 4.537655 5.166453 5.047225 3.112548 5.253488 6.186975 4.861526 3.917195 5.140977 3.011713 2.155177 3.714102 3.170079 3.583844 3.297644 3.226604 2.869987 5.536411 5.366250 5.013633 4.859518 0.981739 1.539116 0.000000 3.787278 4.437070 4.982232 3.662604 2.800097 3.311980 3.165796 1.826849 4.843944 5.594559 5.577535 3.428448 4.127518 5.494315 2.809850 2.784269 2.984154 3.467048 2.979044 5.572144 5.386202 5.699707 5.074782 5.328365 0.000000 2.888020 3.601899 4.058783 3.001939 1.821498 2.364623 2.901330 2.140165 4.212751 5.283097 5.246790 3.517337 4.039047 5.037622 2.961513 2.936159 2.808705 3.003940 2.305397 4.893568 4.603971 5.381542 4.649298 5.175132 0.980706 0.000000 4.181453 5.055340 5.204479 3.958345 3.151044 3.714227 2.523828 2.314334 4.468928 5.211502 5.346836 2.801782 3.615263 5.138958 2.390965 3.236654 3.445615 2.939065 2.715080 5.276613 5.259410 5.756115 5.225800 5.360410 0.965608 1.536415 0.000000 5.447160 6.083753 6.245479 4.065748 5.767664 6.709272 4.945704 3.363978 5.926560 3.891384 3.365069 3.374508 3.245396 4.597388 2.824467 2.756914 2.990732 5.799637 5.719916 6.066010 6.043243 2.807387 3.145520 1.831911 4.886734 5.080772 4.838899 0.000000 4.817405 5.391545 5.779455 3.518086 5.036296 5.949802 4.546817 2.403715 5.676263 4.128042 3.625559 3.162509 3.222547 4.670742 2.390387 1.785641 2.146922 5.353108 5.155616 5.911135 5.797964 3.018402 3.047053 2.138437 4.015636 4.231633 4.084019 0.984221 0.000000 5.607290 6.432066 6.313525 4.270653 5.780512 6.732816 4.432171 3.568746 5.519030 3.414915 3.112728 2.708866 2.596772 4.184803 2.376635 3.196707 3.422300 5.346355 5.421506 5.720718 5.846175 3.120189 3.477389 2.239709 4.817120 5.046008 4.579356 0.965876 1.541942 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8296,-.4794,-.8563;2.3311,-1.4382,-1.7644;2.4003,.788,-1.1964;.4121,-.3681,-1.0377;2.0711,-.8367,.5204;2.9956,-1.0637,.676;.0947,.8363,2.2953;-.9302,-2.469,.6824;1.1277,2.3512,1.0987;-1.6363,2.4999,-.063;-1.7595,1.9722,-.8793;-1.6649,.5148,1.8752;-1.717,1.1941,1.1627;-.6732,2.6821,-.0213;-1.6184,-.3306,1.4091;-1.3763,-2.4209,-.1904;-.7867,-1.8373,-.6933;1.0496,1.0445,2.3781;1.4793,.3886,1.794;1.1238,2.8922,.2787;1.5629,2.3133,-.3647;-1.9621,.7226,-2.2195;-1.0919,.3294,-2.0541;-2.5816,.1598,-1.7064;.2599,-2.3164,2.06;.9298,-1.8347,1.5299;-.0795,-1.6529,2.6739;-3.5975,-.8266,-.5441;-2.8603,-1.4348,-.3092;-3.6693,-.2302,.2122; 0.4979062 0.4036539 0.3693805 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 1.93D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 396 396 396 396 396 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59521703751 -1012.59521704 1 1.009307419967e+03 -4.571394147553e+03 1.471456581631e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT134.300S Tue Aug 1 19:29:31 2023 -24.64741 -24.63955 -24.63588 -19.12340 -19.12097 -19.11980 -19.11914 -19.11899 -19.11748 -19.11549 -19.11112 -19.11020 -6.85262 -1.19539 -1.15428 -1.14767 -1.02156 -1.01575 -1.01486 -1.00616 -1.00474 -1.00406 -0.99728 -0.99460 -0.98649 -0.57700 -0.53729 -0.53291 -0.53114 -0.52610 -0.52507 -0.52074 -0.51989 -0.51798 -0.51269 -0.49593 -0.49252 -0.43790 -0.42440 -0.42064 -0.41251 -0.41171 -0.40660 -0.40179 -0.40122 -0.39450 -0.39173 -0.38839 -0.38094 -0.37877 -0.36653 -0.35302 -0.32300 -0.32243 -0.31991 -0.31903 -0.31774 -0.31681 -0.31536 -0.31248 -0.30856 -0.00522 0.02173 0.02793 0.03199 0.05947 0.06703 0.07771 0.08853 0.09575 0.10556 0.11643 0.12883 0.13151 0.13424 0.13570 0.14292 0.14661 0.15420 0.15974 0.16772 0.17369 0.17581 0.18352 0.19042 0.19454 0.19933 0.20184 0.20364 0.21187 0.21952 0.22081 0.22811 0.23721 0.24053 0.24560 0.24699 0.24811 0.25186 0.26018 0.26605 0.26800 0.27103 0.27556 0.28005 0.28236 0.28483 0.28796 0.28939 0.29606 0.29878 0.30434 0.31781 0.31976 0.32403 0.32821 0.34847 0.35728 0.36707 0.38566 0.39681 0.40879 0.41990 0.44008 0.44705 0.47040 0.48484 0.49019 0.49455 0.49747 0.51376 0.52238 0.53062 0.53809 0.54313 0.54606 0.55595 0.57144 0.57609 0.58600 0.59180 0.60514 0.60603 0.61758 0.62133 0.64034 0.64726 0.65196 0.65668 0.66907 0.67680 0.69025 0.70000 0.70874 0.77850 0.93976 0.94975 0.95105 0.96822 0.97331 0.98525 0.99214 1.00208 1.00849 1.01675 1.01981 1.04047 1.04277 1.04888 1.06016 1.06612 1.06957 1.07266 1.08214 1.08956 1.10213 1.10456 1.11451 1.11918 1.13432 1.14360 1.15664 1.17326 1.20408 1.22591 1.24707 1.27059 1.27530 1.29015 1.30702 1.31201 1.32291 1.33358 1.33654 1.35512 1.36264 1.37455 1.37762 1.38780 1.39475 1.39906 1.40331 1.40884 1.41721 1.42691 1.43324 1.43848 1.45224 1.45965 1.46777 1.47108 1.47722 1.49613 1.50833 1.52338 1.54040 1.54314 1.54854 1.56547 1.58133 1.59203 1.60117 1.62370 1.63726 1.65168 1.66409 1.67518 1.69448 1.70904 1.71926 1.73056 1.74750 1.75851 1.77493 1.78427 1.80130 1.81205 1.82289 1.83290 1.97252 2.04450 2.04745 2.06392 2.08325 2.13211 2.14997 2.17761 2.19575 2.21154 2.27111 2.28643 2.29376 2.31278 2.32222 2.34525 2.35666 2.37944 2.39374 2.41052 2.44658 2.47238 2.50245 2.61685 2.64530 2.66831 2.67879 2.69026 2.70923 2.71455 2.72950 2.74792 2.75351 2.75881 2.77398 2.79595 2.79924 2.80725 2.83491 2.84304 3.07752 3.08390 3.08843 3.09904 3.11123 3.11553 3.12532 3.13266 3.13486 3.14324 3.14682 3.14875 3.15880 3.15969 3.16466 3.18902 3.19375 3.22164 3.23877 3.31352 3.32865 3.33531 3.35405 3.35643 3.36557 3.38381 3.38549 3.53377 3.67640 3.69288 3.71402 3.73096 3.73234 3.75847 3.77584 3.78618 3.79681 3.81003 3.81308 3.82420 3.84960 3.85571 3.87711 3.89614 3.90545 3.91558 3.92557 3.92724 3.94142 3.95119 3.95503 3.95848 3.96393 3.97855 4.10102 4.21301 4.24365 4.36614 4.65052 4.69767 5.01976 5.02417 5.02754 5.04334 5.04736 5.05967 5.07816 5.09341 5.10181 5.33992 5.35154 5.36833 5.39905 5.43243 5.44143 5.47146 5.47413 5.51081 5.57736 5.65311 5.67953 5.68331 5.69114 5.70995 5.72489 5.75754 5.80966 6.32624 6.34437 6.37188 6.42447 6.44949 6.50041 6.55041 6.61664 6.69425 14.56462 49.90086 49.90408 49.91974 49.92280 49.93118 49.94767 49.95384 49.96084 49.97809 66.83368 66.85391 66.86372 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.020985 -0.442745 -0.469224 -0.486392 -0.869062 0.345563 0.393393 0.367152 0.375888 -0.828222 0.392227 -0.707879 0.411161 0.404378 0.305802 -0.673465 0.289715 -0.788496 0.380746 -0.722155 0.315276 -0.751403 0.339384 0.409266 -0.706881 0.411992 0.305819 -0.720050 0.385171 0.312055 -1.00000 1.7142 -3.4938 3.7734 5.4207 -110.6401 -127.3080 -110.9107 -2.7361 -2.4631 -6.5201 5.6462 -11.0217 5.3756 -2.7361 -2.4631 -6.5201 79.4429 -27.1086 -7.2707 15.9970 -8.4284 50.5132 2.2777 -11.3275 -13.1183 -9.1022 -2050.1366 -1824.1642 -1269.1960 -109.9811 -34.6453 -24.1624 17.4726 -74.4443 -20.7267 -666.3390 -615.0010 -477.7989 -53.6319 -30.2878 34.4230 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-162 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF4 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.595217 RMSD=1.318e-09 Dipole=0.8532638,-0.5996642,1.8602652 Quadrupole=-1.4730733,4.2933008,-2.8202275,2.5053086,7.7187771,-1.1078383 PG=C01 [X(B1F3H17O9)] 0 -0.9059950674 -1.8431719507 0.1042752447 0 -2.0994094091 -2.367982115 0.6480634121 0 -0.7083946409 -2.4418740799 -1.1803401198 0 -1.0737253819 -0.4351606067 -0.1058480788 0 0.230172553 -2.0266786002 0.9741417246 0 0.313897718 -2.9417005417 1.2679139937 0 2.4536857393 -0.0032029527 0.0703235531 0 -0.3487947061 0.9981226036 2.4621625128 0 1.9731724772 -1.100004782 -1.762699729 0 0.8754737669 1.6148046273 -2.4230435258 0 -0.0852054573 1.7124941085 -2.2570676353 0 1.8871161424 1.7425020604 0.1573430262 0 1.4936894802 1.7587267298 -0.7463949484 0 1.0146622549 0.6518426092 -2.549511912 0 1.1305885456 1.6881826993 0.7562888859 0 -1.1475397899 1.4093583659 2.0672476096 0 -1.3652904023 0.793685548 1.3499341874 0 2.6405366511 -0.9566168699 -0.0642892926 0 1.8610164477 -1.4007241083 0.3244246468 0 1.4284414076 -1.1344756773 -2.579490197 0 0.6245298949 -1.5912700943 -2.284492664 0 -1.8114938233 1.8779912811 -1.6315817845 0 -1.7851079942 1.0196974649 -1.1823498588 0 -1.5772096795 2.5237138716 -0.9301794665 0 1.0159671097 -0.1393563652 2.8875373223 0 0.7360524683 -0.8351094205 2.2555880907 0 1.8287839782 0.2155683447 2.5057583166 0 -0.9222145538 3.5957624789 0.4030836619 0 -0.9195451592 2.8756130561 1.0739551306 0 0.003916283 3.689645796 0.1454315484 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.906,-1.8432,.1043;-2.0994,-2.368,.6481;-.7084,-2.4419,-1.1803;-1.0737,-.4352,-.1058;.2302,-2.0267,.9741;.3139,-2.9417,1.2679;2.4537,-.0032,.0703;-.3488,.9981,2.4622;1.9732,-1.1,-1.7627;.8755,1.6148,-2.423;-.0852,1.7125,-2.2571;1.8871,1.7425,.1573;1.4937,1.7587,-.7464;1.0147,.6518,-2.5495;1.1306,1.6882,.7563;-1.1475,1.4094,2.0672;-1.3653,.7937,1.3499;2.6405,-.9566,-.0643;1.861,-1.4007,.3244;1.4284,-1.1345,-2.5795;.6245,-1.5913,-2.2845;-1.8115,1.878,-1.6316;-1.7851,1.0197,-1.1824;-1.5772,2.5237,-.9302;1.016,-.1394,2.8875;.7361,-.8351,2.2556;1.8288,.2156,2.5058;-.9222,3.5958,.4031;-.9195,2.8756,1.074;.0039,3.6896,.1454; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1078.0602592214 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0346829240 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.412575 0.000000 1.430988 2.298574 0.000000 1.433451 2.314349 2.305406 0.000000 1.442643 2.376924 2.386438 2.323673 0.000000 2.012202 2.556838 2.699788 3.177336 0.964664 0.000000 3.830678 5.163007 4.184499 3.558125 3.139323 3.827229 0.000000 3.734041 4.205505 5.023018 3.028944 3.420355 4.169844 3.818042 0.000000 3.511054 4.899538 3.054596 3.531397 3.374474 3.915310 2.189484 5.257674 0.000000 4.638812 5.843305 4.528752 3.656656 5.021721 5.890694 3.365350 5.073891 3.001864 0.000000 4.346538 5.398805 4.336644 3.196457 4.951928 5.852034 3.847900 4.780266 3.520152 0.979794 0.000000 4.545475 5.747110 5.102458 3.684843 4.197540 5.064597 1.837406 3.296300 3.431299 2.774549 3.117745 0.000000 4.410873 5.646645 4.762618 3.437304 4.345804 5.248177 2.166337 3.777315 3.071665 1.792778 2.185676 0.985794 0.000000 4.117840 5.388995 3.796662 3.393292 4.495112 5.289363 3.059969 5.205363 2.146342 0.981154 1.555704 3.045944 2.169306 0.000000 4.128348 5.186239 4.918309 3.179759 3.828629 4.729119 2.254311 2.361094 3.850875 3.190395 3.249471 0.966447 1.547539 3.466375 0.000000 3.806647 4.145894 5.056843 2.851323 3.859964 4.659018 4.353373 0.981359 5.541141 4.929250 4.463199 3.601091 3.874885 5.153971 2.643147 0.000000 2.952226 3.320797 4.159645 1.927271 3.262082 4.096280 4.105729 1.520562 4.941648 4.464372 3.936152 3.591751 3.674189 4.570555 2.716975 0.970055 0.000000 3.659547 4.996648 3.829739 3.750918 2.834295 3.335951 0.980832 4.374936 1.830446 3.910419 4.400239 2.811051 3.025495 3.377416 3.154086 4.948819 4.594588 0.000000 2.810797 4.089658 3.154391 3.119320 1.863760 2.378730 1.539120 3.899699 2.111658 4.196819 4.488208 3.147772 3.356146 3.631647 3.203338 4.470504 4.034372 0.977743 0.000000 3.626905 4.938053 2.869317 3.587309 3.854890 4.394404 3.058172 5.755415 0.982378 2.808699 3.240420 3.997204 3.425656 1.833861 4.379902 5.890581 5.192602 2.797686 2.948005 0.000000 2.848188 4.077133 1.928566 2.994520 3.311162 3.813102 3.378302 5.493910 1.527235 3.218864 3.379251 4.320963 3.787303 2.292159 4.500806 5.575092 4.780843 3.065350 2.893381 0.970545 0.000000 4.204781 4.827833 4.481259 2.867549 5.119047 6.012803 4.962573 4.435358 4.817608 2.813445 1.843555 4.110757 3.423743 3.214529 3.793916 3.787056 3.203787 5.505632 5.297477 4.524452 4.289088 0.000000 3.259488 3.863363 3.625161 1.944616 4.241724 5.109040 4.536837 3.917388 4.353690 2.995358 2.127123 3.975230 3.389208 3.137382 3.564615 3.334398 2.576779 4.974154 4.628502 4.113315 3.719976 0.969110 0.000000 4.537655 5.166453 5.047225 3.112548 5.253488 6.186975 4.861526 3.917195 5.140977 3.011713 2.155177 3.714102 3.170079 3.583844 3.297644 3.226604 2.869987 5.536411 5.366250 5.013633 4.859518 0.981739 1.539116 0.000000 3.787278 4.437070 4.982232 3.662604 2.800097 3.311980 3.165796 1.826849 4.843944 5.594559 5.577535 3.428448 4.127518 5.494315 2.809850 2.784269 2.984154 3.467048 2.979044 5.572144 5.386202 5.699707 5.074782 5.328365 0.000000 2.888020 3.601899 4.058783 3.001939 1.821498 2.364623 2.901330 2.140165 4.212751 5.283097 5.246790 3.517337 4.039047 5.037622 2.961513 2.936159 2.808705 3.003940 2.305397 4.893568 4.603971 5.381542 4.649298 5.175132 0.980706 0.000000 4.181453 5.055340 5.204479 3.958345 3.151044 3.714227 2.523828 2.314334 4.468928 5.211502 5.346836 2.801782 3.615263 5.138958 2.390965 3.236654 3.445615 2.939065 2.715080 5.276613 5.259410 5.756115 5.225800 5.360410 0.965608 1.536415 0.000000 5.447160 6.083753 6.245479 4.065748 5.767664 6.709272 4.945704 3.363978 5.926560 3.891384 3.365069 3.374508 3.245396 4.597388 2.824467 2.756914 2.990732 5.799637 5.719916 6.066010 6.043243 2.807387 3.145520 1.831911 4.886734 5.080772 4.838899 0.000000 4.817405 5.391545 5.779455 3.518086 5.036296 5.949802 4.546817 2.403715 5.676263 4.128042 3.625559 3.162509 3.222547 4.670742 2.390387 1.785641 2.146922 5.353108 5.155616 5.911135 5.797964 3.018402 3.047053 2.138437 4.015636 4.231633 4.084019 0.984221 0.000000 5.607290 6.432066 6.313525 4.270653 5.780512 6.732816 4.432171 3.568746 5.519030 3.414915 3.112728 2.708866 2.596772 4.184803 2.376635 3.196707 3.422300 5.346355 5.421506 5.720718 5.846175 3.120189 3.477389 2.239709 4.817120 5.046008 4.579356 0.965876 1.541942 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8296,-.4794,-.8563;2.3311,-1.4382,-1.7644;2.4003,.788,-1.1964;.4121,-.3681,-1.0377;2.0711,-.8367,.5204;2.9956,-1.0637,.676;.0947,.8363,2.2953;-.9302,-2.469,.6824;1.1277,2.3512,1.0987;-1.6363,2.4999,-.063;-1.7595,1.9722,-.8793;-1.6649,.5148,1.8752;-1.717,1.1941,1.1627;-.6732,2.6821,-.0213;-1.6184,-.3306,1.4091;-1.3763,-2.4209,-.1904;-.7867,-1.8373,-.6933;1.0496,1.0445,2.3781;1.4793,.3886,1.794;1.1238,2.8922,.2787;1.5629,2.3133,-.3647;-1.9621,.7226,-2.2195;-1.0919,.3294,-2.0541;-2.5816,.1598,-1.7064;.2599,-2.3164,2.06;.9298,-1.8347,1.5299;-.0795,-1.6529,2.6739;-3.5975,-.8266,-.5441;-2.8603,-1.4348,-.3092;-3.6693,-.2302,.2122; 0.4979062 0.4036539 0.3693805 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 1.93D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 396 396 396 396 396 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59521703751 -1012.59521704 1 1.009307419967e+03 -4.571394147553e+03 1.471456581631e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT4826.400S Tue Aug 1 19:40:59 2023 -24.64741 -24.63955 -24.63588 -19.12340 -19.12097 -19.11980 -19.11914 -19.11899 -19.11748 -19.11549 -19.11112 -19.11020 -6.85262 -1.19539 -1.15428 -1.14767 -1.02156 -1.01575 -1.01486 -1.00616 -1.00474 -1.00406 -0.99728 -0.99460 -0.98649 -0.57700 -0.53729 -0.53291 -0.53114 -0.52610 -0.52507 -0.52074 -0.51989 -0.51798 -0.51269 -0.49593 -0.49252 -0.43790 -0.42440 -0.42064 -0.41251 -0.41171 -0.40660 -0.40179 -0.40122 -0.39450 -0.39173 -0.38839 -0.38094 -0.37877 -0.36653 -0.35302 -0.32300 -0.32243 -0.31991 -0.31903 -0.31774 -0.31681 -0.31536 -0.31248 -0.30856 -0.00522 0.02173 0.02793 0.03199 0.05947 0.06703 0.07771 0.08853 0.09575 0.10556 0.11643 0.12883 0.13151 0.13424 0.13570 0.14292 0.14661 0.15420 0.15974 0.16772 0.17369 0.17581 0.18352 0.19042 0.19454 0.19933 0.20184 0.20364 0.21187 0.21952 0.22081 0.22811 0.23721 0.24053 0.24560 0.24699 0.24811 0.25186 0.26018 0.26605 0.26800 0.27103 0.27556 0.28005 0.28236 0.28483 0.28796 0.28939 0.29606 0.29878 0.30434 0.31781 0.31976 0.32403 0.32821 0.34847 0.35728 0.36707 0.38566 0.39681 0.40879 0.41990 0.44008 0.44705 0.47040 0.48484 0.49019 0.49455 0.49747 0.51376 0.52238 0.53062 0.53809 0.54313 0.54606 0.55595 0.57144 0.57609 0.58600 0.59180 0.60514 0.60603 0.61758 0.62133 0.64034 0.64726 0.65196 0.65668 0.66907 0.67680 0.69025 0.70000 0.70874 0.77850 0.93976 0.94975 0.95105 0.96822 0.97331 0.98525 0.99214 1.00208 1.00849 1.01675 1.01981 1.04047 1.04277 1.04888 1.06016 1.06612 1.06957 1.07266 1.08214 1.08956 1.10213 1.10456 1.11451 1.11918 1.13432 1.14360 1.15664 1.17326 1.20408 1.22591 1.24707 1.27059 1.27530 1.29015 1.30702 1.31201 1.32291 1.33358 1.33654 1.35512 1.36264 1.37455 1.37762 1.38780 1.39475 1.39906 1.40331 1.40884 1.41721 1.42691 1.43324 1.43848 1.45224 1.45965 1.46777 1.47108 1.47722 1.49613 1.50833 1.52338 1.54040 1.54314 1.54854 1.56547 1.58133 1.59203 1.60117 1.62370 1.63726 1.65168 1.66409 1.67518 1.69448 1.70904 1.71926 1.73056 1.74750 1.75851 1.77493 1.78427 1.80130 1.81205 1.82289 1.83290 1.97252 2.04450 2.04745 2.06392 2.08325 2.13211 2.14997 2.17761 2.19575 2.21154 2.27111 2.28643 2.29376 2.31278 2.32222 2.34525 2.35666 2.37944 2.39374 2.41052 2.44658 2.47238 2.50245 2.61685 2.64530 2.66831 2.67879 2.69026 2.70923 2.71455 2.72950 2.74792 2.75351 2.75881 2.77398 2.79595 2.79924 2.80725 2.83491 2.84304 3.07752 3.08390 3.08843 3.09904 3.11123 3.11553 3.12532 3.13266 3.13486 3.14324 3.14682 3.14875 3.15880 3.15969 3.16466 3.18902 3.19375 3.22164 3.23877 3.31352 3.32865 3.33531 3.35405 3.35643 3.36557 3.38381 3.38549 3.53377 3.67640 3.69288 3.71402 3.73096 3.73234 3.75847 3.77584 3.78618 3.79681 3.81003 3.81308 3.82420 3.84960 3.85571 3.87711 3.89614 3.90545 3.91558 3.92557 3.92724 3.94142 3.95119 3.95503 3.95848 3.96393 3.97855 4.10102 4.21301 4.24365 4.36614 4.65052 4.69767 5.01976 5.02417 5.02754 5.04334 5.04736 5.05967 5.07816 5.09341 5.10181 5.33992 5.35154 5.36833 5.39905 5.43243 5.44143 5.47146 5.47413 5.51081 5.57736 5.65311 5.67953 5.68331 5.69114 5.70995 5.72489 5.75754 5.80966 6.32624 6.34437 6.37188 6.42447 6.44949 6.50041 6.55041 6.61664 6.69425 14.56462 49.90086 49.90408 49.91974 49.92280 49.93118 49.94767 49.95384 49.96084 49.97809 66.83368 66.85391 66.86372 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.020985 -0.442745 -0.469224 -0.486392 -0.869062 0.345563 0.393393 0.367152 0.375888 -0.828222 0.392227 -0.707879 0.411161 0.404378 0.305802 -0.673465 0.289715 -0.788496 0.380746 -0.722155 0.315276 -0.751403 0.339384 0.409266 -0.706881 0.411992 0.305819 -0.720050 0.385171 0.312055 -1.00000 1.7142 -3.4938 3.7734 5.4207 -110.6401 -127.3080 -110.9107 -2.7361 -2.4631 -6.5201 5.6462 -11.0217 5.3756 -2.7361 -2.4631 -6.5201 79.4429 -27.1086 -7.2707 15.9970 -8.4284 50.5132 2.2777 -11.3275 -13.1183 -9.1022 -2050.1366 -1824.1642 -1269.1960 -109.9811 -34.6453 -24.1624 17.4726 -74.4443 -20.7267 -666.3390 -615.0010 -477.7989 -53.6319 -30.2878 34.4230 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-162 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF4 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.595217 RMSD=1.318e-09 Dipole=0.8532638,-0.5996642,1.8602652 Quadrupole=-1.4730733,4.2933008,-2.8202275,2.5053086,7.7187771,-1.1078383 PG=C01 [X(B1F3H17O9)] 0 -0.9059950674 -1.8431719507 0.1042752447 0 -2.0994094091 -2.367982115 0.6480634121 0 -0.7083946409 -2.4418740799 -1.1803401198 0 -1.0737253819 -0.4351606067 -0.1058480788 0 0.230172553 -2.0266786002 0.9741417246 0 0.313897718 -2.9417005417 1.2679139937 0 2.4536857393 -0.0032029527 0.0703235531 0 -0.3487947061 0.9981226036 2.4621625128 0 1.9731724772 -1.100004782 -1.762699729 0 0.8754737669 1.6148046273 -2.4230435258 0 -0.0852054573 1.7124941085 -2.2570676353 0 1.8871161424 1.7425020604 0.1573430262 0 1.4936894802 1.7587267298 -0.7463949484 0 1.0146622549 0.6518426092 -2.549511912 0 1.1305885456 1.6881826993 0.7562888859 0 -1.1475397899 1.4093583659 2.0672476096 0 -1.3652904023 0.793685548 1.3499341874 0 2.6405366511 -0.9566168699 -0.0642892926 0 1.8610164477 -1.4007241083 0.3244246468 0 1.4284414076 -1.1344756773 -2.579490197 0 0.6245298949 -1.5912700943 -2.284492664 0 -1.8114938233 1.8779912811 -1.6315817845 0 -1.7851079942 1.0196974649 -1.1823498588 0 -1.5772096795 2.5237138716 -0.9301794665 0 1.0159671097 -0.1393563652 2.8875373223 0 0.7360524683 -0.8351094205 2.2555880907 0 1.8287839782 0.2155683447 2.5057583166 0 -0.9222145538 3.5957624789 0.4030836619 0 -0.9195451592 2.8756130561 1.0739551306 0 0.003916283 3.689645796 0.1454315484 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.906,-1.8432,.1043;-2.0994,-2.368,.6481;-.7084,-2.4419,-1.1803;-1.0737,-.4352,-.1058;.2302,-2.0267,.9741;.3139,-2.9417,1.2679;2.4537,-.0032,.0703;-.3488,.9981,2.4622;1.9732,-1.1,-1.7627;.8755,1.6148,-2.423;-.0852,1.7125,-2.2571;1.8871,1.7425,.1573;1.4937,1.7587,-.7464;1.0147,.6518,-2.5495;1.1306,1.6882,.7563;-1.1475,1.4094,2.0672;-1.3653,.7937,1.3499;2.6405,-.9566,-.0643;1.861,-1.4007,.3244;1.4284,-1.1345,-2.5795;.6245,-1.5913,-2.2845;-1.8115,1.878,-1.6316;-1.7851,1.0197,-1.1824;-1.5772,2.5237,-.9302;1.016,-.1394,2.8875;.7361,-.8351,2.2556;1.8288,.2156,2.5058;-.9222,3.5958,.4031;-.9195,2.8756,1.074;.0039,3.6896,.1454; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 738 A 660 A 660 941 738 61 61 1078.0602592214 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0346829240 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.412575 0.000000 1.430988 2.298574 0.000000 1.433451 2.314349 2.305406 0.000000 1.442643 2.376924 2.386438 2.323673 0.000000 2.012202 2.556838 2.699788 3.177336 0.964664 0.000000 3.830678 5.163007 4.184499 3.558125 3.139323 3.827229 0.000000 3.734041 4.205505 5.023018 3.028944 3.420355 4.169844 3.818042 0.000000 3.511054 4.899538 3.054596 3.531397 3.374474 3.915310 2.189484 5.257674 0.000000 4.638812 5.843305 4.528752 3.656656 5.021721 5.890694 3.365350 5.073891 3.001864 0.000000 4.346538 5.398805 4.336644 3.196457 4.951928 5.852034 3.847900 4.780266 3.520152 0.979794 0.000000 4.545475 5.747110 5.102458 3.684843 4.197540 5.064597 1.837406 3.296300 3.431299 2.774549 3.117745 0.000000 4.410873 5.646645 4.762618 3.437304 4.345804 5.248177 2.166337 3.777315 3.071665 1.792778 2.185676 0.985794 0.000000 4.117840 5.388995 3.796662 3.393292 4.495112 5.289363 3.059969 5.205363 2.146342 0.981154 1.555704 3.045944 2.169306 0.000000 4.128348 5.186239 4.918309 3.179759 3.828629 4.729119 2.254311 2.361094 3.850875 3.190395 3.249471 0.966447 1.547539 3.466375 0.000000 3.806647 4.145894 5.056843 2.851323 3.859964 4.659018 4.353373 0.981359 5.541141 4.929250 4.463199 3.601091 3.874885 5.153971 2.643147 0.000000 2.952226 3.320797 4.159645 1.927271 3.262082 4.096280 4.105729 1.520562 4.941648 4.464372 3.936152 3.591751 3.674189 4.570555 2.716975 0.970055 0.000000 3.659547 4.996648 3.829739 3.750918 2.834295 3.335951 0.980832 4.374936 1.830446 3.910419 4.400239 2.811051 3.025495 3.377416 3.154086 4.948819 4.594588 0.000000 2.810797 4.089658 3.154391 3.119320 1.863760 2.378730 1.539120 3.899699 2.111658 4.196819 4.488208 3.147772 3.356146 3.631647 3.203338 4.470504 4.034372 0.977743 0.000000 3.626905 4.938053 2.869317 3.587309 3.854890 4.394404 3.058172 5.755415 0.982378 2.808699 3.240420 3.997204 3.425656 1.833861 4.379902 5.890581 5.192602 2.797686 2.948005 0.000000 2.848188 4.077133 1.928566 2.994520 3.311162 3.813102 3.378302 5.493910 1.527235 3.218864 3.379251 4.320963 3.787303 2.292159 4.500806 5.575092 4.780843 3.065350 2.893381 0.970545 0.000000 4.204781 4.827833 4.481259 2.867549 5.119047 6.012803 4.962573 4.435358 4.817608 2.813445 1.843555 4.110757 3.423743 3.214529 3.793916 3.787056 3.203787 5.505632 5.297477 4.524452 4.289088 0.000000 3.259488 3.863363 3.625161 1.944616 4.241724 5.109040 4.536837 3.917388 4.353690 2.995358 2.127123 3.975230 3.389208 3.137382 3.564615 3.334398 2.576779 4.974154 4.628502 4.113315 3.719976 0.969110 0.000000 4.537655 5.166453 5.047225 3.112548 5.253488 6.186975 4.861526 3.917195 5.140977 3.011713 2.155177 3.714102 3.170079 3.583844 3.297644 3.226604 2.869987 5.536411 5.366250 5.013633 4.859518 0.981739 1.539116 0.000000 3.787278 4.437070 4.982232 3.662604 2.800097 3.311980 3.165796 1.826849 4.843944 5.594559 5.577535 3.428448 4.127518 5.494315 2.809850 2.784269 2.984154 3.467048 2.979044 5.572144 5.386202 5.699707 5.074782 5.328365 0.000000 2.888020 3.601899 4.058783 3.001939 1.821498 2.364623 2.901330 2.140165 4.212751 5.283097 5.246790 3.517337 4.039047 5.037622 2.961513 2.936159 2.808705 3.003940 2.305397 4.893568 4.603971 5.381542 4.649298 5.175132 0.980706 0.000000 4.181453 5.055340 5.204479 3.958345 3.151044 3.714227 2.523828 2.314334 4.468928 5.211502 5.346836 2.801782 3.615263 5.138958 2.390965 3.236654 3.445615 2.939065 2.715080 5.276613 5.259410 5.756115 5.225800 5.360410 0.965608 1.536415 0.000000 5.447160 6.083753 6.245479 4.065748 5.767664 6.709272 4.945704 3.363978 5.926560 3.891384 3.365069 3.374508 3.245396 4.597388 2.824467 2.756914 2.990732 5.799637 5.719916 6.066010 6.043243 2.807387 3.145520 1.831911 4.886734 5.080772 4.838899 0.000000 4.817405 5.391545 5.779455 3.518086 5.036296 5.949802 4.546817 2.403715 5.676263 4.128042 3.625559 3.162509 3.222547 4.670742 2.390387 1.785641 2.146922 5.353108 5.155616 5.911135 5.797964 3.018402 3.047053 2.138437 4.015636 4.231633 4.084019 0.984221 0.000000 5.607290 6.432066 6.313525 4.270653 5.780512 6.732816 4.432171 3.568746 5.519030 3.414915 3.112728 2.708866 2.596772 4.184803 2.376635 3.196707 3.422300 5.346355 5.421506 5.720718 5.846175 3.120189 3.477389 2.239709 4.817120 5.046008 4.579356 0.965876 1.541942 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8296,-.4794,-.8563;2.3311,-1.4382,-1.7644;2.4003,.788,-1.1964;.4121,-.3681,-1.0377;2.0711,-.8367,.5204;2.9956,-1.0637,.676;.0947,.8363,2.2953;-.9302,-2.469,.6824;1.1277,2.3512,1.0987;-1.6363,2.4999,-.063;-1.7595,1.9722,-.8793;-1.6649,.5148,1.8752;-1.717,1.1941,1.1627;-.6732,2.6821,-.0213;-1.6184,-.3306,1.4091;-1.3763,-2.4209,-.1904;-.7867,-1.8373,-.6933;1.0496,1.0445,2.3781;1.4793,.3886,1.794;1.1238,2.8922,.2787;1.5629,2.3133,-.3647;-1.9621,.7226,-2.2195;-1.0919,.3294,-2.0541;-2.5816,.1598,-1.7064;.2599,-2.3164,2.06;.9298,-1.8347,1.5299;-.0795,-1.6529,2.6739;-3.5975,-.8266,-.5441;-2.8603,-1.4348,-.3092;-3.6693,-.2302,.2122; 0.4979062 0.4036539 0.3693805 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 3.96D-05 NBF= 660 NBsUse= 660 1.00D-06 EigRej= -1.00D+00 NBFU= 660 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 727 727 727 727 727 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.60151482943 -1012.64096316004 -0.039448330603 -1012.64115141516 -0.000188255120 -1012.64130670462 -0.000155289459 -1012.64131764609 -0.000010941472 -1012.64131865745 -0.000001011366 -1012.64131868365 -0.000000026195 -1012.64131869668 -0.000000013033 -1012.64131869666 0.000000000016 -1012.64131870 9 1.009171455936e+03 -4.571923610342e+03 1.472075906791e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414475332 LenY= 1413929950 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT3040.400S Tue Aug 1 19:47:20 2023 -24.64554 -24.63764 -24.63399 -19.12310 -19.12069 -19.11937 -19.11865 -19.11715 -19.11712 -19.11506 -19.11074 -19.10974 -6.84243 -1.19171 -1.15137 -1.14465 -1.02016 -1.01424 -1.01343 -1.00449 -1.00332 -1.00237 -0.99575 -0.99303 -0.98502 -0.57364 -0.53542 -0.53133 -0.52973 -0.52458 -0.52313 -0.51927 -0.51820 -0.51642 -0.51077 -0.49313 -0.48975 -0.43676 -0.42357 -0.42004 -0.41228 -0.41091 -0.40627 -0.40152 -0.40094 -0.39439 -0.39147 -0.38829 -0.38034 -0.37828 -0.36566 -0.35185 -0.32304 -0.32254 -0.31970 -0.31881 -0.31778 -0.31685 -0.31537 -0.31248 -0.30856 -0.00546 0.02131 0.02721 0.03132 0.05881 0.06561 0.07641 0.08666 0.09370 0.10377 0.11471 0.12646 0.12891 0.13255 0.13338 0.13995 0.14304 0.15137 0.15772 0.16535 0.17093 0.17239 0.18011 0.18789 0.18890 0.19398 0.19618 0.19772 0.20715 0.21083 0.21534 0.22136 0.22886 0.23285 0.24036 0.24146 0.24353 0.24854 0.25367 0.25977 0.26161 0.26622 0.27009 0.27158 0.27665 0.27847 0.28228 0.28476 0.28805 0.29057 0.29424 0.29966 0.30423 0.31221 0.31901 0.33853 0.34318 0.35044 0.36542 0.38635 0.38886 0.39906 0.40139 0.41507 0.43009 0.43890 0.45416 0.46096 0.47010 0.48205 0.49000 0.49652 0.50515 0.50941 0.51383 0.51833 0.52797 0.53436 0.53593 0.54263 0.54594 0.55377 0.55794 0.56663 0.57553 0.57864 0.59206 0.59295 0.59652 0.60703 0.61155 0.61923 0.63151 0.63599 0.64264 0.64868 0.65749 0.66937 0.67230 0.68496 0.69878 0.70650 0.71473 0.72187 0.73002 0.74341 0.74844 0.76603 0.76986 0.77243 0.77891 0.80453 0.82031 0.82564 0.83467 0.84166 0.85807 0.86038 0.86344 0.87196 0.87976 0.89189 0.89615 0.90244 0.90941 0.91674 0.92329 0.93157 0.93475 0.94220 0.95210 0.96291 0.97349 0.97898 0.98175 0.98631 0.99151 1.00010 1.01044 1.01357 1.02445 1.02679 1.03436 1.03750 1.04214 1.04583 1.04883 1.06072 1.06547 1.07059 1.07966 1.08582 1.09703 1.10286 1.10825 1.11112 1.11937 1.12811 1.13560 1.14587 1.14801 1.16557 1.17153 1.17896 1.18823 1.19088 1.19720 1.20446 1.21212 1.21917 1.22427 1.22979 1.23894 1.25665 1.26220 1.26575 1.27672 1.28905 1.29941 1.30150 1.31048 1.31712 1.32450 1.33215 1.34682 1.35415 1.35961 1.36701 1.36810 1.37352 1.38395 1.39357 1.41072 1.41764 1.42005 1.42849 1.43841 1.44391 1.45176 1.45846 1.46610 1.47302 1.48696 1.49605 1.51622 1.52003 1.52478 1.54016 1.54975 1.55724 1.57057 1.57396 1.58670 1.59517 1.60656 1.62048 1.63322 1.64684 1.65110 1.66635 1.67693 1.69219 1.70868 1.71543 1.74280 1.75117 1.76259 1.77513 1.78514 1.78903 1.79599 1.81435 1.81638 1.86346 1.88116 1.90522 1.92735 1.93719 1.96599 1.99378 1.99830 2.02689 2.04022 2.05331 2.05718 2.07605 2.10482 2.14872 2.15511 2.17996 2.20081 2.20943 2.22554 2.24244 2.25860 2.26437 2.27157 2.29285 2.30970 2.32322 2.34429 2.35308 2.43546 2.52553 2.58220 2.60174 2.68261 2.70069 2.72233 2.73200 2.73984 2.74483 2.75907 2.76851 2.77546 2.79673 2.81404 2.81943 2.84179 2.85272 2.87043 2.87530 2.89895 2.91426 2.95604 3.00013 3.02480 3.09020 3.12272 3.13833 3.17200 3.18612 3.19432 3.21081 3.21989 3.22729 3.23471 3.24239 3.26740 3.27547 3.29597 3.31294 3.32756 3.33593 3.34056 3.35584 3.36853 3.39283 3.39991 3.40874 3.41470 3.43380 3.44796 3.45732 3.46511 3.46968 3.47914 3.48715 3.49569 3.51023 3.51688 3.52495 3.53194 3.56072 3.57151 3.58048 3.59023 3.60210 3.60424 3.61477 3.62934 3.63458 3.66267 3.81490 3.83493 3.84537 3.89967 3.94082 3.94573 3.97028 3.99533 4.00365 4.03064 4.06539 4.07581 4.09085 4.10133 4.10775 4.12052 4.14513 4.16242 4.17505 4.19347 4.20028 4.20724 4.21247 4.23133 4.23265 4.25631 4.27222 4.30204 4.33187 4.34374 4.35380 4.37140 4.39321 4.41823 4.43204 4.43507 4.65784 4.66336 4.67309 4.67693 4.68745 4.69481 4.70087 4.70663 4.72880 4.72919 4.73535 4.76258 4.76585 4.77838 4.78512 4.79017 4.79572 4.80819 4.85835 4.87163 4.87990 4.89097 4.90286 4.90775 4.90971 4.93450 4.94823 4.98437 5.00594 5.01479 5.01760 5.01945 5.02315 5.02620 5.03830 5.03892 5.05376 5.05899 5.07040 5.08895 5.11660 5.13750 5.16763 5.17013 5.18589 5.19862 5.21006 5.21988 5.22695 5.24001 5.25122 5.26143 5.27310 5.27962 5.29151 5.30041 5.30684 5.32072 5.33071 5.33729 5.34556 5.35117 5.36142 5.37073 5.37725 5.38021 5.39720 5.40427 5.41238 5.41355 5.42114 5.42959 5.44133 5.44503 5.46016 5.46170 5.48073 5.49044 5.49932 5.55367 5.57415 5.58459 5.59469 5.59994 5.60624 5.60941 5.61570 5.62437 5.64315 5.65242 5.66228 5.66853 5.68367 5.69207 5.70510 5.71584 5.73487 5.77295 5.78855 5.80390 5.81919 5.84735 5.86996 5.87862 5.90673 5.92302 5.94746 5.95798 5.98700 6.16028 6.40967 6.47334 6.52170 6.53695 6.55883 6.61233 6.65433 6.65717 6.65932 6.66877 6.67708 6.72042 6.73603 6.77224 6.77869 6.85954 6.88054 6.91851 6.94575 6.96554 6.96822 6.98669 6.98935 6.99870 7.00517 7.01690 7.02975 7.05133 7.05767 7.06245 7.07481 7.09193 7.10381 7.10762 7.12591 7.13274 7.14791 7.15795 7.23834 7.33308 7.37462 7.39286 7.42469 7.45764 7.66464 8.05036 8.08862 14.36567 14.37166 14.37687 14.37822 14.38049 14.38245 14.38950 14.39039 14.39418 14.39767 14.39839 14.40001 14.40494 14.41148 14.42025 14.42310 14.44812 14.45357 14.45831 14.46715 14.46950 14.47693 14.48765 14.49613 14.50395 14.55065 14.58498 14.67042 14.67333 14.68855 14.69063 14.69400 14.70796 14.71469 14.71796 14.72082 15.01421 15.07709 15.07978 15.08296 15.08853 15.09328 15.09696 15.09918 15.10395 16.02184 19.34244 19.36041 19.36739 19.37367 19.39198 19.40117 19.41487 19.42043 19.44855 19.50056 19.54465 19.55527 19.62620 19.64217 19.69139 50.03314 50.04139 50.04761 50.05611 50.06476 50.06696 50.08047 50.09012 50.19409 67.00482 67.06641 67.08343 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.290955 -0.509629 -0.538765 -0.472113 -1.008306 0.313392 0.408939 0.380329 0.398405 -0.857797 0.415010 -0.752330 0.436586 0.429144 0.321276 -0.714280 0.315417 -0.848303 0.431976 -0.744969 0.317435 -0.813648 0.367333 0.430957 -0.737112 0.467563 0.286978 -0.740168 0.434709 0.291017 -1.00000 1.4165 -3.3304 3.7700 5.2260 -109.2016 -124.9340 -109.4010 -2.6192 -2.1151 -6.3717 5.3106 -10.4218 5.1112 -2.6192 -2.1151 -6.3717 74.1370 -26.0178 -6.1915 14.3483 -7.9001 48.5434 0.9309 -10.0963 -11.5312 -9.0658 -2024.6857 -1789.6276 -1252.8611 -107.6113 -27.8112 -21.5853 15.7365 -71.4660 -20.1880 -657.1714 -606.4005 -471.3478 -51.2661 -28.6714 33.7123 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-162 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF4 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.6413187 RMSD=5.631e-09 Dipole=0.8734143,-0.4834473,1.7974443 Quadrupole=-1.4765566,4.0259316,-2.549375,2.2328703,7.4193426,-1.123888 PG=C01 [X(B1F3H17O9)] 0 -0.9059950674 -1.8431719507 0.1042752447 0 -2.0994094091 -2.367982115 0.6480634121 0 -0.7083946409 -2.4418740799 -1.1803401198 0 -1.0737253819 -0.4351606067 -0.1058480788 0 0.230172553 -2.0266786002 0.9741417246 0 0.313897718 -2.9417005417 1.2679139937 0 2.4536857393 -0.0032029527 0.0703235531 0 -0.3487947061 0.9981226036 2.4621625128 0 1.9731724772 -1.100004782 -1.762699729 0 0.8754737669 1.6148046273 -2.4230435258 0 -0.0852054573 1.7124941085 -2.2570676353 0 1.8871161424 1.7425020604 0.1573430262 0 1.4936894802 1.7587267298 -0.7463949484 0 1.0146622549 0.6518426092 -2.549511912 0 1.1305885456 1.6881826993 0.7562888859 0 -1.1475397899 1.4093583659 2.0672476096 0 -1.3652904023 0.793685548 1.3499341874 0 2.6405366511 -0.9566168699 -0.0642892926 0 1.8610164477 -1.4007241083 0.3244246468 0 1.4284414076 -1.1344756773 -2.579490197 0 0.6245298949 -1.5912700943 -2.284492664 0 -1.8114938233 1.8779912811 -1.6315817845 0 -1.7851079942 1.0196974649 -1.1823498588 0 -1.5772096795 2.5237138716 -0.9301794665 0 1.0159671097 -0.1393563652 2.8875373223 0 0.7360524683 -0.8351094205 2.2555880907 0 1.8287839782 0.2155683447 2.5057583166 0 -0.9222145538 3.5957624789 0.4030836619 0 -0.9195451592 2.8756130561 1.0739551306 0 0.003916283 3.689645796 0.1454315484